PubChemLite - Schembl12229662 (C25H26ClN3O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=[N+](C=C4)C)OC)C

InChI

InChI=1S/C25H25ClN3O3P/c1-16-11-17(2)13-20(12-16)33(31,32-4)24-21-14-19(26)5-6-22(21)28-23(24)25(30)27-15-18-7-9-29(3)10-8-18/h5-14H,15H2,1-4H3,(H-,27,28,30,31)/p+1

InChIKey

ALWXRCJFAUELNG-UHFFFAOYSA-O

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide

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]+	483.14733	219.7
[M+Na]+	505.12927	227.5
[M-H]-	481.13277	226.5
[M+NH4]+	500.17387	227.4
[M+K]+	521.10321	214.9
[M+H-H2O]+	465.13731	209.9
[M+HCOO]-	527.13825	237.8
[M+CH3COO]-	541.15390	231.3
[M+Na-2H]-	503.11472	219.8
[M]+	482.13950	224.4
[M]-	482.14060	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.14733

219.7

[M+Na]+

505.12927

227.5

[M-H]-

481.13277

226.5

[M+NH4]+

500.17387

227.4

[M+K]+

521.10321

214.9

[M+H-H2O]+

465.13731

209.9

[M+HCOO]-

527.13825

237.8

[M+CH3COO]-

541.15390

231.3

[M+Na-2H]-

503.11472

219.8

[M]+

482.13950

224.4

[M]-

482.14060

224.4

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

Schembl12229662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe