CID 462927

Schembl6230830

Structural Information

Molecular Formula
C20H20N2O6S2
SMILES
C1=CC=C(C(=C1)C(=O)NCCC(=O)O)SSC2=CC=CC=C2C(=O)NCCC(=O)O
InChI
InChI=1S/C20H20N2O6S2/c23-17(24)9-11-21-19(27)13-5-1-3-7-15(13)29-30-16-8-4-2-6-14(16)20(28)22-12-10-18(25)26/h1-8H,9-12H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)
InChIKey
VGKOQKWTEXPMMH-UHFFFAOYSA-N
Compound name
3-[[2-[[2-(2-carboxyethylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

16
Patents

448.0763 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08358 200.2
[M+Na]+ 471.06552 201.1
[M-H]- 447.06902 201.8
[M+NH4]+ 466.11012 206.3
[M+K]+ 487.03946 195.2
[M+H-H2O]+ 431.07356 191.2
[M+HCOO]- 493.07450 208.1
[M+CH3COO]- 507.09015 227.2
[M+Na-2H]- 469.05097 197.9
[M]+ 448.07575 202.7
[M]- 448.07685 202.7
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