PubChemLite - Schembl12229985 (C25H25ClN3O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=CC=C4N)OC)C

InChI

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

InChIKey

BEZUVDZDSVCYKV-UHFFFAOYSA-N

Compound name

N-[(2-aminophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-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	217.2
[M+Na]+	504.12142	225.1
[M-H]-	480.12492	224.7
[M+NH4]+	499.16602	226.3
[M+K]+	520.09536	218.0
[M+H-H2O]+	464.12946	205.9
[M+HCOO]-	526.13040	237.8
[M+CH3COO]-	540.14605	240.9
[M+Na-2H]-	502.10687	214.2
[M]+	481.13165	221.6
[M]-	481.13275	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13948

217.2

[M+Na]+

504.12142

225.1

[M-H]-

480.12492

224.7

[M+NH4]+

499.16602

226.3

[M+K]+

520.09536

218.0

[M+H-H2O]+

464.12946

205.9

[M+HCOO]-

526.13040

237.8

[M+CH3COO]-

540.14605

240.9

[M+Na-2H]-

502.10687

214.2

[M]+

481.13165

221.6

[M]-

481.13275

221.6

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

Schembl12229985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe