CID 4222

Gelatinase a

Structural Information

Molecular Formula
C21H19NO4S
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H19NO4S/c23-21(24)20(15-16-7-3-1-4-8-16)22-27(25,26)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,22H,15H2,(H,23,24)
InChIKey
JBYHBQIDTNHWJF-UHFFFAOYSA-N
Compound name
3-phenyl-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16954
References

11
Patents

381.1035 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11078 187.9
[M+Na]+ 404.09272 192.4
[M-H]- 380.09622 195.6
[M+NH4]+ 399.13732 197.7
[M+K]+ 420.06666 186.9
[M+H-H2O]+ 364.10076 178.9
[M+HCOO]- 426.10170 203.4
[M+CH3COO]- 440.11735 214.5
[M+Na-2H]- 402.07817 190.7
[M]+ 381.10295 188.5
[M]- 381.10405 188.5
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