CID 476346

(2s)-3-(4-aminophenyl)-2-[[2-[[2-[[(1s)-1-[(4-aminophenyl)methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoic acid

Structural Information

Molecular Formula
C32H30N4O6S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)O)SSC3=CC=CC=C3C(=O)N[C@@H](CC4=CC=C(C=C4)N)C(=O)O
InChI
InChI=1S/C32H30N4O6S2/c33-21-13-9-19(10-14-21)17-25(31(39)40)35-29(37)23-5-1-3-7-27(23)43-44-28-8-4-2-6-24(28)30(38)36-26(32(41)42)18-20-11-15-22(34)16-12-20/h1-16,25-26H,17-18,33-34H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/t25-,26-/m0/s1
InChIKey
HKMGAEHHQIFPAG-UIOOFZCWSA-N
Compound name
(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(1S)-2-(4-aminophenyl)-1-carboxyethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.1607 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.16798 238.6
[M+Na]+ 653.14992 235.4
[M-H]- 629.15342 244.0
[M+NH4]+ 648.19452 235.3
[M+K]+ 669.12386 230.0
[M+H-H2O]+ 613.15796 227.8
[M+HCOO]- 675.15890 244.1
[M+CH3COO]- 689.17455 268.3
[M+Na-2H]- 651.13537 235.9
[M]+ 630.16015 236.9
[M]- 630.16125 236.9
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.