PubChemLite - Schembl17670349 (C27H30N8O4)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CN(N=C1C2=CC=CC=C2)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N5CCOCC5)[N+](=O)[O-]

InChI

InChI=1S/C27H30N8O4/c1-32(2)17-20-18-34(31-26(20)19-7-5-4-6-8-19)25-9-10-28-27(30-25)29-21-15-23(35(36)37)22(16-24(21)38-3)33-11-13-39-14-12-33/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,28,29,30)

InChIKey

VHKHOJXOHUOQPJ-UHFFFAOYSA-N

Compound name

4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-4-morpholin-4-yl-5-nitrophenyl)pyrimidin-2-amine

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]+	531.24628	223.7
[M+Na]+	553.22822	224.9
[M-H]-	529.23172	234.6
[M+NH4]+	548.27282	220.2
[M+K]+	569.20216	216.1
[M+H-H2O]+	513.23626	211.9
[M+HCOO]-	575.23720	239.0
[M+CH3COO]-	589.25285	248.8
[M+Na-2H]-	551.21367	226.8
[M]+	530.23845	221.3
[M]-	530.23955	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.24628

223.7

[M+Na]+

553.22822

224.9

[M-H]-

529.23172

234.6

[M+NH4]+

548.27282

220.2

[M+K]+

569.20216

216.1

[M+H-H2O]+

513.23626

211.9

[M+HCOO]-

575.23720

239.0

[M+CH3COO]-

589.25285

248.8

[M+Na-2H]-

551.21367

226.8

[M]+

530.23845

221.3

[M]-

530.23955

221.3

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

Schembl17670349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe