CID 493005

(2s)-6-amino-n-[(1s)-5-amino-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pentyl]-2-[[2-[(3s,6s,9s,18s)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Structural Information

Molecular Formula
C52H99N15O10S
SMILES
CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C52H99N15O10S/c1-35(2)45-51(76)59-31-17-3-4-18-32-67(33-44(70)61-37(20-8-13-27-54)48(73)63-39(22-10-15-29-56)50(75)65-41(34-78)46(58)71)52(77)40(23-11-16-30-57)64-49(74)38(21-9-14-28-55)62-47(72)36(19-7-12-26-53)60-42(68)24-5-6-25-43(69)66-45/h35-41,45,78H,3-34,53-57H2,1-2H3,(H2,58,71)(H,59,76)(H,60,68)(H,61,70)(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,69)/t36-,37-,38-,39-,40-,41-,45-/m0/s1
InChIKey
WYDBGFHQTURLRQ-JUJBUMPGSA-N
Compound name
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1125.7421 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.7494 325.2
[M+Na]+ 1148.7313 320.8
[M-H]- 1124.7348 315.5
[M+NH4]+ 1143.7759 320.4
[M+K]+ 1164.7053 308.5
[M+H-H2O]+ 1108.7394 290.3
[M+HCOO]- 1170.7403 319.5
[M+CH3COO]- 1184.7560 320.8
[M+Na-2H]- 1146.7168 348.7
[M]+ 1125.7416 337.7
[M]- 1125.7426 337.7
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.