CID 4390354

Chembl200669

Structural Information

Molecular Formula
C17H15N3O6S
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O6S/c21-17(22)14(9-11-10-18-13-6-2-1-5-12(11)13)19-27(25,26)16-8-4-3-7-15(16)20(23)24/h1-8,10,14,18-19H,9H2,(H,21,22)
InChIKey
KCOKHHAGIKJJBC-UHFFFAOYSA-N
Compound name
3-(1H-indol-3-yl)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

389.06815 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07543 182.3
[M+Na]+ 412.05737 186.7
[M-H]- 388.06087 186.4
[M+NH4]+ 407.10197 192.0
[M+K]+ 428.03131 178.0
[M+H-H2O]+ 372.06541 179.4
[M+HCOO]- 434.06635 197.7
[M+CH3COO]- 448.08200 205.9
[M+Na-2H]- 410.04282 189.1
[M]+ 389.06760 182.3
[M]- 389.06870 182.3
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