PubChemLite - Chembl2261672 (C25H19FN2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC=C2S(=O)(=O)NC3=CC=C(C=C3)F)C(=C1)NC(=O)/C=C/C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C25H19FN2O5S/c26-17-9-11-18(12-10-17)28-34(32,33)24-6-2-3-19-20(24)4-1-5-21(19)27-25(31)14-8-16-7-13-22(29)23(30)15-16/h1-15,28-30H,(H,27,31)/b14-8+

InChIKey

YSOHREBDEQJYKA-RIYZIHGNSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-N-[5-[(4-fluorophenyl)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]+	479.10716	208.9
[M+Na]+	501.08910	215.0
[M-H]-	477.09260	215.2
[M+NH4]+	496.13370	215.3
[M+K]+	517.06304	207.7
[M+H-H2O]+	461.09714	198.5
[M+HCOO]-	523.09808	222.2
[M+CH3COO]-	537.11373	234.8
[M+Na-2H]-	499.07455	212.2
[M]+	478.09933	209.1
[M]-	478.10043	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.10716

208.9

[M+Na]+

501.08910

215.0

[M-H]-

477.09260

215.2

[M+NH4]+

496.13370

215.3

[M+K]+

517.06304

207.7

[M+H-H2O]+

461.09714

198.5

[M+HCOO]-

523.09808

222.2

[M+CH3COO]-

537.11373

234.8

[M+Na-2H]-

499.07455

212.2

[M]+

478.09933

209.1

[M]-

478.10043

209.1

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

Chembl2261672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe