CID 16130487

Dtxsid001046754

Structural Information

Molecular Formula
C141H224N46O29S3
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CO)C)CC(C)C)CCCCN)CCCCN)CCSC)CCCNC(=N)N)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC5=CNC6=CC=CC=C65)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC7=CC=CC=C7)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C141H224N46O29S3/c1-11-77(6)111-133(212)186-112(80(9)189)134(213)183-106(130(209)184-110(76(4)5)132(211)176-97(49-32-61-161-141(155)156)120(199)170-93(45-28-57-157-137(147)148)116(195)166-78(7)113(192)180-103(136(215)216)66-82-36-16-13-17-37-82)74-219-218-73-105(182-123(202)90(42-22-25-54-142)167-114(193)87(145)65-81-34-14-12-15-35-81)129(208)173-95(47-30-59-159-139(151)152)118(197)171-96(48-31-60-160-140(153)154)122(201)178-102(68-84-70-163-89-41-21-19-39-86(84)89)127(206)174-98(51-52-108(146)190)124(203)179-101(67-83-69-162-88-40-20-18-38-85(83)88)126(205)172-94(46-29-58-158-138(149)150)119(198)175-99(53-63-217-10)125(204)169-91(43-23-26-55-143)117(196)168-92(44-24-27-56-144)121(200)177-100(64-75(2)3)115(194)164-71-109(191)165-79(8)135(214)187-62-33-50-107(187)131(210)181-104(72-188)128(207)185-111/h12-21,34-41,69-70,75-80,87,90-107,110-112,162-163,188-189H,11,22-33,42-68,71-74,142-145H2,1-10H3,(H2,146,190)(H,164,194)(H,165,191)(H,166,195)(H,167,193)(H,168,196)(H,169,204)(H,170,199)(H,171,197)(H,172,205)(H,173,208)(H,174,206)(H,175,198)(H,176,211)(H,177,200)(H,178,201)(H,179,203)(H,180,192)(H,181,210)(H,182,202)(H,183,213)(H,184,209)(H,185,207)(H,186,212)(H,215,216)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t77-,78-,79-,80+,87-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,110-,111-,112-/m0/s1
InChIKey
PHEGMCHJJYMADA-IKGCZBKSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39R,44R,47S,50S,53S,56S)-39-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-12,15-bis(4-aminobutyl)-27-(3-amino-3-oxopropyl)-50-[(2S)-butan-2-yl]-21,33,36-tris(3-carbamimidamidopropyl)-47-[(1R)-1-hydroxyethyl]-53-(hydroxymethyl)-24,30-bis(1H-indol-3-ylmethyl)-3-methyl-9-(2-methylpropyl)-18-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,46,49,52,55-heptadecaoxo-41,42-dithia-1,4,7,10,13,16,19,22,25,28,31,34,37,45,48,51,54-heptadecazabicyclo[54.3.0]nonapentacontane-44-carbonyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

256
References

0
Patents

3121.6628 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3122.6701 214.5
[M+Na]+ 3144.6520 210.4
[M-H]- 3120.6555 215.0
[M+NH4]+ 3139.6966 210.7
[M+K]+ 3160.6260 209.2
[M+H-H2O]+ 3104.6601 200.8
[M+HCOO]- 3166.6610 211.0
[M+CH3COO]- 3180.6767 212.7
[M+Na-2H]- 3142.6375 237.8
[M]+ 3121.6623 183.7
[M]- 3121.6633 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.