PubChemLite - Ipg7236 (C23H31N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)NC2=C(C=C(C=C2)S(=O)(=O)N[C@H](C)C3CCN(CC3)C)C

InChI

InChI=1S/C23H31N3O3S/c1-16-7-5-6-8-21(16)23(27)24-22-10-9-20(15-17(22)2)30(28,29)25-18(3)19-11-13-26(4)14-12-19/h5-10,15,18-19,25H,11-14H2,1-4H3,(H,24,27)/t18-/m1/s1

InChIKey

PDAOEKSLYKFTKF-GOSISDBHSA-N

Compound name

2-methyl-N-[2-methyl-4-[[(1R)-1-(1-methylpiperidin-4-yl)ethyl]sulfamoyl]phenyl]benzamide

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]+	430.21590	202.3
[M+Na]+	452.19784	205.2
[M-H]-	428.20134	209.4
[M+NH4]+	447.24244	210.0
[M+K]+	468.17178	200.1
[M+H-H2O]+	412.20588	192.5
[M+HCOO]-	474.20682	213.8
[M+CH3COO]-	488.22247	232.6
[M+Na-2H]-	450.18329	200.9
[M]+	429.20807	201.0
[M]-	429.20917	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.21590

202.3

[M+Na]+

452.19784

205.2

[M-H]-

428.20134

209.4

[M+NH4]+

447.24244

210.0

[M+K]+

468.17178

200.1

[M+H-H2O]+

412.20588

192.5

[M+HCOO]-

474.20682

213.8

[M+CH3COO]-

488.22247

232.6

[M+Na-2H]-

450.18329

200.9

[M]+

429.20807

201.0

[M]-

429.20917

201.0

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

Ipg7236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe