CID 476347

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]butanedioic acid

Structural Information

Molecular Formula
C22H20N2O10S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C22H20N2O10S2/c25-17(26)9-13(21(31)32)23-19(29)11-5-1-3-7-15(11)35-36-16-8-4-2-6-12(16)20(30)24-14(22(33)34)10-18(27)28/h1-8,13-14H,9-10H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)(H,33,34)/t13-,14-/m0/s1
InChIKey
KDGXQBKQOABANB-KBPBESRZSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.0559 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.06318 214.0
[M+Na]+ 559.04512 210.1
[M-H]- 535.04862 211.9
[M+NH4]+ 554.08972 213.6
[M+K]+ 575.01906 207.8
[M+H-H2O]+ 519.05316 205.2
[M+HCOO]- 581.05410 215.3
[M+CH3COO]- 595.06975 241.0
[M+Na-2H]- 557.03057 209.0
[M]+ 536.05535 215.4
[M]- 536.05645 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.