CID 476342

Dtxsid401032127

Structural Information

Molecular Formula
C32H28N2O6S2
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C32H28N2O6S2/c35-29(33-25(31(37)38)19-21-11-3-1-4-12-21)23-15-7-9-17-27(23)41-42-28-18-10-8-16-24(28)30(36)34-26(32(39)40)20-22-13-5-2-6-14-22/h1-18,25-26H,19-20H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/t25-,26-/m0/s1
InChIKey
MBASBWFDXBTOFV-UIOOFZCWSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.13885 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.14613 235.1
[M+Na]+ 623.12807 232.5
[M-H]- 599.13157 241.4
[M+NH4]+ 618.17267 233.7
[M+K]+ 639.10201 226.7
[M+H-H2O]+ 583.13611 224.5
[M+HCOO]- 645.13705 240.2
[M+CH3COO]- 659.15270 255.4
[M+Na-2H]- 621.11352 232.7
[M]+ 600.13830 235.6
[M]- 600.13940 235.6
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.