CID 476357

7-{2-[2-(6-carboxy-hexylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-heptanoic acid

Structural Information

Molecular Formula
C28H36N2O6S2
SMILES
C1=CC=C(C(=C1)C(=O)NCCCCCCC(=O)O)SSC2=CC=CC=C2C(=O)NCCCCCCC(=O)O
InChI
InChI=1S/C28H36N2O6S2/c31-25(32)17-5-1-3-11-19-29-27(35)21-13-7-9-15-23(21)37-38-24-16-10-8-14-22(24)28(36)30-20-12-4-2-6-18-26(33)34/h7-10,13-16H,1-6,11-12,17-20H2,(H,29,35)(H,30,36)(H,31,32)(H,33,34)
InChIKey
QKSBWSNIGUOODV-UHFFFAOYSA-N
Compound name
7-[[2-[[2-(6-carboxyhexylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2015 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20878 230.9
[M+Na]+ 583.19072 228.1
[M-H]- 559.19422 230.8
[M+NH4]+ 578.23532 232.3
[M+K]+ 599.16466 220.9
[M+H-H2O]+ 543.19876 220.5
[M+HCOO]- 605.19970 236.3
[M+CH3COO]- 619.21535 249.6
[M+Na-2H]- 581.17617 225.6
[M]+ 560.20095 235.9
[M]- 560.20205 235.9
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.