CID 476344

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

Structural Information

Molecular Formula
C32H28N2O8S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)SSC3=CC=CC=C3C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O
InChI
InChI=1S/C32H28N2O8S2/c35-21-13-9-19(10-14-21)17-25(31(39)40)33-29(37)23-5-1-3-7-27(23)43-44-28-8-4-2-6-24(28)30(38)34-26(32(41)42)18-20-11-15-22(36)16-12-20/h1-16,25-26,35-36H,17-18H2,(H,33,37)(H,34,38)(H,39,40)(H,41,42)/t25-,26-/m0/s1
InChIKey
KSFAVUITSUPTQQ-UIOOFZCWSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.1287 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.13598 237.2
[M+Na]+ 655.11792 233.9
[M-H]- 631.12142 241.3
[M+NH4]+ 650.16252 233.3
[M+K]+ 671.09186 229.2
[M+H-H2O]+ 615.12596 227.0
[M+HCOO]- 677.12690 239.7
[M+CH3COO]- 691.14255 259.2
[M+Na-2H]- 653.10337 234.3
[M]+ 632.12815 237.8
[M]- 632.12925 237.8
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.