PubChemLite - 5-chloro-3-[(3-cyano-5-methyl-phenyl)-methoxy-phosphoryl]-n-[(3-methylimidazol-4-yl)methyl]-1h-indole-2-carboxamide (C23H21ClN5O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CN=CN4C)OC)C#N

InChI

InChI=1S/C23H21ClN5O3P/c1-14-6-15(10-25)8-18(7-14)33(31,32-3)22-19-9-16(24)4-5-20(19)28-21(22)23(30)27-12-17-11-26-13-29(17)2/h4-9,11,13,28H,12H2,1-3H3,(H,27,30)

InChIKey

ZWVGHXRSJVSAST-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-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]+	482.11434	213.9
[M+Na]+	504.09628	224.2
[M-H]-	480.09978	217.0
[M+NH4]+	499.14088	220.7
[M+K]+	520.07022	215.6
[M+H-H2O]+	464.10432	195.3
[M+HCOO]-	526.10526	228.7
[M+CH3COO]-	540.12091	242.8
[M+Na-2H]-	502.08173	209.2
[M]+	481.10651	213.7
[M]-	481.10761	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.11434

213.9

[M+Na]+

504.09628

224.2

[M-H]-

480.09978

217.0

[M+NH4]+

499.14088

220.7

[M+K]+

520.07022

215.6

[M+H-H2O]+

464.10432

195.3

[M+HCOO]-

526.10526

228.7

[M+CH3COO]-

540.12091

242.8

[M+Na-2H]-

502.08173

209.2

[M]+

481.10651

213.7

[M]-

481.10761

213.7

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

5-chloro-3-[(3-cyano-5-methyl-phenyl)-methoxy-phosphoryl]-n-[(3-methylimidazol-4-yl)methyl]-1h-indole-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe