PubChemLite - Schembl12230045 (C24H23ClN3O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=CC=N4)OC)C

InChI

InChI=1S/C24H23ClN3O3P/c1-15-10-16(2)12-19(11-15)32(30,31-3)23-20-13-17(25)7-8-21(20)28-22(23)24(29)27-14-18-6-4-5-9-26-18/h4-13,28H,14H2,1-3H3,(H,27,29)

InChIKey

JKXGPPMSUIKPMO-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-(pyridin-2-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]+	468.12383	212.5
[M+Na]+	490.10577	220.7
[M-H]-	466.10927	219.0
[M+NH4]+	485.15037	220.9
[M+K]+	506.07971	213.5
[M+H-H2O]+	450.11381	200.1
[M+HCOO]-	512.11475	231.5
[M+CH3COO]-	526.13040	234.5
[M+Na-2H]-	488.09122	210.8
[M]+	467.11600	217.8
[M]-	467.11710	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12383

212.5

[M+Na]+

490.10577

220.7

[M-H]-

466.10927

219.0

[M+NH4]+

485.15037

220.9

[M+K]+

506.07971

213.5

[M+H-H2O]+

450.11381

200.1

[M+HCOO]-

512.11475

231.5

[M+CH3COO]-

526.13040

234.5

[M+Na-2H]-

488.09122

210.8

[M]+

467.11600

217.8

[M]-

467.11710

217.8

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

Schembl12230045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe