PubChemLite - Schembl12229944 (C25H25ClN3O3P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

LTKSDFQLNGQILN-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-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	217.0
[M+Na]+	504.12142	224.7
[M-H]-	480.12492	223.3
[M+NH4]+	499.16602	224.9
[M+K]+	520.09536	217.4
[M+H-H2O]+	464.12946	204.4
[M+HCOO]-	526.13040	235.7
[M+CH3COO]-	540.14605	237.4
[M+Na-2H]-	502.10687	214.8
[M]+	481.13165	222.7
[M]-	481.13275	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13948

217.0

[M+Na]+

504.12142

224.7

[M-H]-

480.12492

223.3

[M+NH4]+

499.16602

224.9

[M+K]+

520.09536

217.4

[M+H-H2O]+

464.12946

204.4

[M+HCOO]-

526.13040

235.7

[M+CH3COO]-

540.14605

237.4

[M+Na-2H]-

502.10687

214.8

[M]+

481.13165

222.7

[M]-

481.13275

222.7

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

Schembl12229944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe