PubChemLite - 5-chloro-3-[(3-cyano-5-methyl-phenyl)-methoxy-phosphoryl]-n-(4-pyridylmethyl)-1h-indole-2-carboxamide (C24H20ClN4O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4)OC)C#N

InChI

InChI=1S/C24H20ClN4O3P/c1-15-9-17(13-26)11-19(10-15)33(31,32-2)23-20-12-18(25)3-4-21(20)29-22(23)24(30)28-14-16-5-7-27-8-6-16/h3-12,29H,14H2,1-2H3,(H,28,30)

InChIKey

MWVXTBDQHIDDJU-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-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]+	479.10344	215.9
[M+Na]+	501.08538	226.0
[M-H]-	477.08888	219.4
[M+NH4]+	496.12998	222.2
[M+K]+	517.05932	216.4
[M+H-H2O]+	461.09342	197.2
[M+HCOO]-	523.09436	231.0
[M+CH3COO]-	537.11001	242.1
[M+Na-2H]-	499.07083	213.5
[M]+	478.09561	214.7
[M]-	478.09671	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.10344

215.9

[M+Na]+

501.08538

226.0

[M-H]-

477.08888

219.4

[M+NH4]+

496.12998

222.2

[M+K]+

517.05932

216.4

[M+H-H2O]+

461.09342

197.2

[M+HCOO]-

523.09436

231.0

[M+CH3COO]-

537.11001

242.1

[M+Na-2H]-

499.07083

213.5

[M]+

478.09561

214.7

[M]-

478.09671

214.7

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-(4-pyridylmethyl)-1h-indole-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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