PubChemLite - Chembl2261638 (C25H19N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC(=O)/C=C/C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C25H19N3O7S/c29-22-12-10-16(14-23(22)30)11-13-25(31)26-21-8-2-7-20-19(21)6-3-9-24(20)36(34,35)27-17-4-1-5-18(15-17)28(32)33/h1-15,27,29-30H,(H,26,31)/b13-11+

InChIKey

NKKVASVJEHPXBY-ACCUITESSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-N-[5-[(3-nitrophenyl)sulfamoyl]naphthalen-1-yl]prop-2-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	506.10164	210.5
[M+Na]+	528.08358	212.7
[M-H]-	504.08708	217.5
[M+NH4]+	523.12818	214.0
[M+K]+	544.05752	202.9
[M+H-H2O]+	488.09162	204.5
[M+HCOO]-	550.09256	225.1
[M+CH3COO]-	564.10821	232.6
[M+Na-2H]-	526.06903	217.8
[M]+	505.09381	209.2
[M]-	505.09491	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10164

210.5

[M+Na]+

528.08358

212.7

[M-H]-

504.08708

217.5

[M+NH4]+

523.12818

214.0

[M+K]+

544.05752

202.9

[M+H-H2O]+

488.09162

204.5

[M+HCOO]-

550.09256

225.1

[M+CH3COO]-

564.10821

232.6

[M+Na-2H]-

526.06903

217.8

[M]+

505.09381

209.2

[M]-

505.09491

209.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl2261638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe