CID 71597656

Aeelakkaeelakkaeelakkaeelakkaeelakk

Structural Information

Molecular Formula
C170H297N45O56
SMILES
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)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)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)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)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)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)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)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)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)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C170H297N45O56/c1-86(2)81-121(211-160(260)115(56-66-131(226)227)205-155(255)110(51-61-126(216)217)191-136(236)91(11)181)165(265)186-96(16)137(237)192-105(45-25-35-75-175)150(250)201-101(41-21-31-71-171)146(246)182-92(12)142(242)197-111(52-62-127(218)219)156(256)206-116(57-67-132(228)229)161(261)212-122(82-87(3)4)166(266)187-97(17)138(238)193-106(46-26-36-76-176)151(251)202-102(42-22-32-72-172)147(247)183-93(13)143(243)198-112(53-63-128(220)221)157(257)207-117(58-68-133(230)231)162(262)213-123(83-88(5)6)167(267)188-98(18)139(239)194-107(47-27-37-77-177)152(252)203-103(43-23-33-73-173)148(248)184-94(14)144(244)199-113(54-64-129(222)223)158(258)208-118(59-69-134(232)233)163(263)214-124(84-89(7)8)168(268)189-99(19)140(240)195-108(48-28-38-78-178)153(253)204-104(44-24-34-74-174)149(249)185-95(15)145(245)200-114(55-65-130(224)225)159(259)209-119(60-70-135(234)235)164(264)215-125(85-90(9)10)169(269)190-100(20)141(241)196-109(49-29-39-79-179)154(254)210-120(170(270)271)50-30-40-80-180/h86-125H,21-85,171-181H2,1-20H3,(H,182,246)(H,183,247)(H,184,248)(H,185,249)(H,186,265)(H,187,266)(H,188,267)(H,189,268)(H,190,269)(H,191,236)(H,192,237)(H,193,238)(H,194,239)(H,195,240)(H,196,241)(H,197,242)(H,198,243)(H,199,244)(H,200,245)(H,201,250)(H,202,251)(H,203,252)(H,204,253)(H,205,255)(H,206,256)(H,207,257)(H,208,258)(H,209,259)(H,210,254)(H,211,260)(H,212,261)(H,213,262)(H,214,263)(H,215,264)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,270,271)/t91-,92-,93-,94-,95-,96-,97-,98-,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-/m0/s1
InChIKey
YPCJUJUJUIKNKB-MANVSXGHSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3865.1775 Da
Monoisotopic Mass

-35.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3866.1848 412.5
[M+Na]+ 3888.1667 404.7
[M-H]- 3864.1702 409.2
[M+NH4]+ 3883.2113 405.6
[M+K]+ 3904.1407 402.2
[M+H-H2O]+ 3848.1748 405.0
[M+HCOO]- 3910.1757 401.3
[M+CH3COO]- 3924.1914 398.1
[M+Na-2H]- 3886.1522 399.8
[M]+ 3865.1770 382.3
[M]- 3865.1780 382.3
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.