PubChemLite - Acrizanib (C20H18F3N7O2)

Structural Information

Molecular Formula

SMILES

CNCC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(C=C3)C(=O)NC4=NN(C(=C4)C(F)(F)F)C

InChI

InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)

InChIKey

XPIHPLVWOUDMPF-UHFFFAOYSA-N

Compound name

5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-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]+	446.15468	200.6
[M+Na]+	468.13662	210.6
[M-H]-	444.14012	203.7
[M+NH4]+	463.18122	207.2
[M+K]+	484.11056	203.9
[M+H-H2O]+	428.14466	187.2
[M+HCOO]-	490.14560	217.0
[M+CH3COO]-	504.16125	208.7
[M+Na-2H]-	466.12207	202.5
[M]+	445.14685	202.1
[M]-	445.14795	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.15468

200.6

[M+Na]+

468.13662

210.6

[M-H]-

444.14012

203.7

[M+NH4]+

463.18122

207.2

[M+K]+

484.11056

203.9

[M+H-H2O]+

428.14466

187.2

[M+HCOO]-

490.14560

217.0

[M+CH3COO]-

504.16125

208.7

[M+Na-2H]-

466.12207

202.5

[M]+

445.14685

202.1

[M]-

445.14795

202.1

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

Acrizanib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe