PubChemLite - V158411 (C31H34N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CN(C)C)COC1=CC2=C(C=C1)NC(=C2)C3=CC(=CNC3=O)NC(=O)C4=CN(N=C4)CC5=CC=CC=C5

InChI

InChI=1S/C31H34N6O3/c1-31(2,19-36(3)4)20-40-25-10-11-27-22(12-25)13-28(35-27)26-14-24(16-32-30(26)39)34-29(38)23-15-33-37(18-23)17-21-8-6-5-7-9-21/h5-16,18,35H,17,19-20H2,1-4H3,(H,32,39)(H,34,38)

InChIKey

REQMZUHAMVOEON-UHFFFAOYSA-N

Compound name

1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]pyrazole-4-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]+	539.27648	228.9
[M+Na]+	561.25842	233.4
[M-H]-	537.26192	237.7
[M+NH4]+	556.30302	231.2
[M+K]+	577.23236	226.7
[M+H-H2O]+	521.26646	217.0
[M+HCOO]-	583.26740	244.8
[M+CH3COO]-	597.28305	234.6
[M+Na-2H]-	559.24387	228.5
[M]+	538.26865	232.0
[M]-	538.26975	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.27648

228.9

[M+Na]+

561.25842

233.4

[M-H]-

537.26192

237.7

[M+NH4]+

556.30302

231.2

[M+K]+

577.23236

226.7

[M+H-H2O]+

521.26646

217.0

[M+HCOO]-

583.26740

244.8

[M+CH3COO]-

597.28305

234.6

[M+Na-2H]-

559.24387

228.5

[M]+

538.26865

232.0

[M]-

538.26975

232.0

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

V158411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe