CID 476368

(3s)-3-[[2-[[2-[[(1s)-1-benzyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-phenyl-butanoic acid

Structural Information

Molecular Formula
C34H32N2O6S2
SMILES
C1=CC=C(C=C1)C[C@@H](CC(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CC4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C34H32N2O6S2/c37-31(38)21-25(19-23-11-3-1-4-12-23)35-33(41)27-15-7-9-17-29(27)43-44-30-18-10-8-16-28(30)34(42)36-26(22-32(39)40)20-24-13-5-2-6-14-24/h1-18,25-26H,19-22H2,(H,35,41)(H,36,42)(H,37,38)(H,39,40)/t25-,26-/m0/s1
InChIKey
BBQRLXLWLSLMTQ-UIOOFZCWSA-N
Compound name
(3S)-3-[[2-[[2-[[(2S)-1-carboxy-3-phenylpropan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.17017 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.17745 242.4
[M+Na]+ 651.15939 238.8
[M-H]- 627.16289 248.2
[M+NH4]+ 646.20399 239.8
[M+K]+ 667.13333 232.7
[M+H-H2O]+ 611.16743 231.4
[M+HCOO]- 673.16837 246.8
[M+CH3COO]- 687.18402 260.7
[M+Na-2H]- 649.14484 239.2
[M]+ 628.16962 243.3
[M]- 628.17072 243.3
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.