PubChemLite - Schembl12230021 (C25H25ClN3O3P)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=CC=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4)OC

InChI

InChI=1S/C25H25ClN3O3P/c1-16(2)18-5-4-6-20(13-18)33(31,32-3)24-21-14-19(26)7-8-22(21)29-23(24)25(30)28-15-17-9-11-27-12-10-17/h4-14,16,29H,15H2,1-3H3,(H,28,30)

InChIKey

FAMBGKFKABGELS-UHFFFAOYSA-N

Compound name

5-chloro-3-[methoxy-(3-propan-2-ylphenyl)phosphoryl]-N-(pyridin-4-ylmethyl)-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]+	482.13948	215.4
[M+Na]+	504.12142	221.9
[M-H]-	480.12492	221.4
[M+NH4]+	499.16602	222.9
[M+K]+	520.09536	215.1
[M+H-H2O]+	464.12946	202.9
[M+HCOO]-	526.13040	233.2
[M+CH3COO]-	540.14605	236.9
[M+Na-2H]-	502.10687	213.0
[M]+	481.13165	220.2
[M]-	481.13275	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13948

215.4

[M+Na]+

504.12142

221.9

[M-H]-

480.12492

221.4

[M+NH4]+

499.16602

222.9

[M+K]+

520.09536

215.1

[M+H-H2O]+

464.12946

202.9

[M+HCOO]-

526.13040

233.2

[M+CH3COO]-

540.14605

236.9

[M+Na-2H]-

502.10687

213.0

[M]+

481.13165

220.2

[M]-

481.13275

220.2

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

Schembl12230021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe