CID 369069

Nsc640626

Structural Information

Molecular Formula
C18H19N3O6S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(CCC(=O)N)C(=O)O
InChI
InChI=1S/C18H19N3O6S/c19-16(22)11-10-15(18(24)25)21-28(26,27)14-8-6-13(7-9-14)20-17(23)12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H2,19,22)(H,20,23)(H,24,25)
InChIKey
DSCWCSDVIYUVON-UHFFFAOYSA-N
Compound name
5-amino-2-[(4-benzamidophenyl)sulfonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.09946 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10674 190.0
[M+Na]+ 428.08868 191.6
[M-H]- 404.09218 193.6
[M+NH4]+ 423.13328 197.6
[M+K]+ 444.06262 188.6
[M+H-H2O]+ 388.09672 181.1
[M+HCOO]- 450.09766 204.9
[M+CH3COO]- 464.11331 223.9
[M+Na-2H]- 426.07413 190.7
[M]+ 405.09891 189.7
[M]- 405.10001 189.7
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.