CID 86574972

Xeexrkkieelikkseelikkieeqikkqeeskk

Structural Information

Molecular Formula
C184H324N50O60
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN
InChI
InChI=1S/C184H324N50O60/c1-17-98(11)145(177(287)218-108(47-26-36-82-188)155(265)205-106(45-24-34-80-186)154(264)210-116(55-67-131(196)237)161(271)212-119(60-72-138(247)248)163(273)216-123(64-76-142(255)256)169(279)228-130(95-236)176(286)234-150(103(16)22-6)180(290)221-111(50-29-39-85-191)158(268)224-126(183(293)294)53-32-42-88-194)231-172(282)117(56-68-132(197)238)211-162(272)118(59-71-137(245)246)213-165(275)124(65-77-143(257)258)222-181(291)147(100(13)19-3)230-171(281)113(52-31-41-87-193)208-157(267)110(49-28-38-84-190)220-179(289)149(102(15)21-5)233-173(283)127(90-96(7)8)225-167(277)121(62-74-140(251)252)214-164(274)120(61-73-139(249)250)217-175(285)129(94-235)227-159(269)107(46-25-35-81-187)206-156(266)109(48-27-37-83-189)219-178(288)148(101(14)20-4)232-174(284)128(91-97(9)10)226-168(278)122(63-75-141(253)254)215-166(276)125(66-78-144(259)260)223-182(292)146(99(12)18-2)229-170(280)112(51-30-40-86-192)207-153(263)105(44-23-33-79-185)204-152(262)104(54-43-89-200-184(198)199)203-134(240)93-201-151(261)114(57-69-135(241)242)209-160(270)115(58-70-136(243)244)202-133(239)92-195/h96-130,145-150,235-236H,17-95,185-195H2,1-16H3,(H2,196,237)(H2,197,238)(H,201,261)(H,202,239)(H,203,240)(H,204,262)(H,205,265)(H,206,266)(H,207,263)(H,208,267)(H,209,270)(H,210,264)(H,211,272)(H,212,271)(H,213,275)(H,214,274)(H,215,276)(H,216,273)(H,217,285)(H,218,287)(H,219,288)(H,220,289)(H,221,290)(H,222,291)(H,223,292)(H,224,268)(H,225,277)(H,226,278)(H,227,269)(H,228,279)(H,229,280)(H,230,281)(H,231,282)(H,232,284)(H,233,283)(H,234,286)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,293,294)(H4,198,199,200)/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,145-,146-,147-,148-,149-,150-/m0/s1
InChIKey
GCMXBYWYXAZLCB-SAVHMEAJSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4194.384 Da
Monoisotopic Mass

-37.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4195.3913 360.8
[M+Na]+ 4217.3732 356.2
[M-H]- 4193.3767 358.8
[M+NH4]+ 4212.4178 356.7
[M+K]+ 4233.3472 354.7
[M+H-H2O]+ 4177.3813 357.1
[M+HCOO]- 4239.3822 354.1
[M+CH3COO]- 4253.3979 352.3
[M+Na-2H]- 4215.3587 353.7
[M]+ 4194.3835 343.5
[M]- 4194.3845 343.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.