PubChemLite - 1493764-08-1 (C25H33N7O2)

Structural Information

Molecular Formula

SMILES

CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)NCC3=CC=C(C=C3)N4C=CN=C4

InChI

InChI=1S/C25H33N7O2/c1-2-3-12-27-25-29-16-22(23(31-25)30-19-6-10-21(33)11-7-19)24(34)28-15-18-4-8-20(9-5-18)32-14-13-26-17-32/h4-5,8-9,13-14,16-17,19,21,33H,2-3,6-7,10-12,15H2,1H3,(H,28,34)(H2,27,29,30,31)

InChIKey

NPVXOWLPOFYACO-UHFFFAOYSA-N

Compound name

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(4-imidazol-1-ylphenyl)methyl]pyrimidine-5-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]+	464.27684	208.4
[M+Na]+	486.25878	209.6
[M-H]-	462.26228	213.9
[M+NH4]+	481.30338	210.5
[M+K]+	502.23272	202.6
[M+H-H2O]+	446.26682	194.8
[M+HCOO]-	508.26776	224.0
[M+CH3COO]-	522.28341	213.2
[M+Na-2H]-	484.24423	208.7
[M]+	463.26901	203.9
[M]-	463.27011	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.27684

208.4

[M+Na]+

486.25878

209.6

[M-H]-

462.26228

213.9

[M+NH4]+

481.30338

210.5

[M+K]+

502.23272

202.6

[M+H-H2O]+

446.26682

194.8

[M+HCOO]-

508.26776

224.0

[M+CH3COO]-

522.28341

213.2

[M+Na-2H]-

484.24423

208.7

[M]+

463.26901

203.9

[M]-

463.27011

203.9

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

1493764-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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