PubChemLite - Schembl12230032 (C23H27ClN3O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCN4CCOCC4)OC)C

InChI

InChI=1S/C23H27ClN3O4P/c1-15-10-16(2)12-18(11-15)32(29,30-3)22-19-13-17(24)4-5-20(19)26-21(22)23(28)25-14-27-6-8-31-9-7-27/h4-5,10-13,26H,6-9,14H2,1-3H3,(H,25,28)

InChIKey

GYLMLFWXYPEDRI-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-(morpholin-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]+	476.15004	214.3
[M+Na]+	498.13198	220.0
[M-H]-	474.13548	220.4
[M+NH4]+	493.17658	220.9
[M+K]+	514.10592	215.2
[M+H-H2O]+	458.14002	202.2
[M+HCOO]-	520.14096	228.8
[M+CH3COO]-	534.15661	235.3
[M+Na-2H]-	496.11743	211.0
[M]+	475.14221	217.2
[M]-	475.14331	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15004

214.3

[M+Na]+

498.13198

220.0

[M-H]-

474.13548

220.4

[M+NH4]+

493.17658

220.9

[M+K]+

514.10592

215.2

[M+H-H2O]+

458.14002

202.2

[M+HCOO]-

520.14096

228.8

[M+CH3COO]-

534.15661

235.3

[M+Na-2H]-

496.11743

211.0

[M]+

475.14221

217.2

[M]-

475.14331

217.2

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

Schembl12230032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe