CID 476355

5-{2-[2-(4-carboxy-butylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-pentanoic acid

Structural Information

Molecular Formula
C24H28N2O6S2
SMILES
C1=CC=C(C(=C1)C(=O)NCCCCC(=O)O)SSC2=CC=CC=C2C(=O)NCCCCC(=O)O
InChI
InChI=1S/C24H28N2O6S2/c27-21(28)13-5-7-15-25-23(31)17-9-1-3-11-19(17)33-34-20-12-4-2-10-18(20)24(32)26-16-8-6-14-22(29)30/h1-4,9-12H,5-8,13-16H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)
InChIKey
SPNUPHFZRRSANG-UHFFFAOYSA-N
Compound name
5-[[2-[[2-(4-carboxybutylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.1389 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.14618 215.7
[M+Na]+ 527.12812 214.8
[M-H]- 503.13162 216.5
[M+NH4]+ 522.17272 219.5
[M+K]+ 543.10206 208.2
[M+H-H2O]+ 487.13616 206.1
[M+HCOO]- 549.13710 222.4
[M+CH3COO]- 563.15275 238.5
[M+Na-2H]- 525.11357 211.9
[M]+ 504.13835 219.4
[M]- 504.13945 219.4
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.