CID 468887

(2s)-6-amino-2-[[2-[[2-[[(1s)-5-amino-1-carboxy-pentyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid

Structural Information

Molecular Formula
C26H34N4O6S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CCCCN)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C26H34N4O6S2/c27-15-7-5-11-19(25(33)34)29-23(31)17-9-1-3-13-21(17)37-38-22-14-4-2-10-18(22)24(32)30-20(26(35)36)12-6-8-16-28/h1-4,9-10,13-14,19-20H,5-8,11-12,15-16,27-28H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,20-/m0/s1
InChIKey
YOXLKGRGGYJOSM-PMACEKPBSA-N
Compound name
(2S)-6-amino-2-[[2-[[2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

562.19196 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.19924 226.7
[M+Na]+ 585.18118 222.0
[M-H]- 561.18468 225.5
[M+NH4]+ 580.22578 226.5
[M+K]+ 601.15512 216.6
[M+H-H2O]+ 545.18922 216.3
[M+HCOO]- 607.19016 231.1
[M+CH3COO]- 621.20581 256.1
[M+Na-2H]- 583.16663 220.9
[M]+ 562.19141 226.5
[M]- 562.19251 226.5
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.