PubChemLite - Chmfl-bmx-078 (C33H35N7O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC)C(=O)NC3=C(C=CC(=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)NC(=O)C=C

InChI

InChI=1S/C33H35N7O6/c1-8-28(41)38-24-16-22(12-10-18(24)2)37-33-35-17-23(30(34-4)40-33)32(43)39-25-15-21(11-9-19(25)3)36-31(42)20-13-26(44-5)29(46-7)27(14-20)45-6/h8-17H,1H2,2-7H3,(H,36,42)(H,38,41)(H,39,43)(H2,34,35,37,40)

InChIKey

XURALSVDCFXBAX-UHFFFAOYSA-N

Compound name

4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]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]+	626.27218	253.9
[M+Na]+	648.25412	256.2
[M-H]-	624.25762	264.4
[M+NH4]+	643.29872	250.6
[M+K]+	664.22806	253.5
[M+H-H2O]+	608.26216	239.1
[M+HCOO]-	670.26310	274.5
[M+CH3COO]-	684.27875	283.9
[M+Na-2H]-	646.23957	252.0
[M]+	625.26435	258.4
[M]-	625.26545	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.27218

253.9

[M+Na]+

648.25412

256.2

[M-H]-

624.25762

264.4

[M+NH4]+

643.29872

250.6

[M+K]+

664.22806

253.5

[M+H-H2O]+

608.26216

239.1

[M+HCOO]-

670.26310

274.5

[M+CH3COO]-

684.27875

283.9

[M+Na-2H]-

646.23957

252.0

[M]+

625.26435

258.4

[M]-

625.26545

258.4

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

Chmfl-bmx-078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe