CID 468886

Schembl6225513

Structural Information

Molecular Formula
C22H24N2O6S2
SMILES
C1=CC=C(C(=C1)C(=O)NCCCC(=O)O)SSC2=CC=CC=C2C(=O)NCCCC(=O)O
InChI
InChI=1S/C22H24N2O6S2/c25-19(26)11-5-13-23-21(29)15-7-1-3-9-17(15)31-32-18-10-4-2-8-16(18)22(30)24-14-6-12-20(27)28/h1-4,7-10H,5-6,11-14H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)
InChIKey
CCIQAXMAJRUSBB-UHFFFAOYSA-N
Compound name
4-[[2-[[2-(3-carboxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

476.10757 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.11485 208.0
[M+Na]+ 499.09679 208.0
[M-H]- 475.10029 209.2
[M+NH4]+ 494.14139 212.9
[M+K]+ 515.07073 201.8
[M+H-H2O]+ 459.10483 198.7
[M+HCOO]- 521.10577 215.3
[M+CH3COO]- 535.12142 232.9
[M+Na-2H]- 497.08224 205.0
[M]+ 476.10702 211.1
[M]- 476.10812 211.1
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

patents stripe