PubChemLite - Brivanib (C19H19FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)O)C

InChI

InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1

InChIKey

WCWUXEGQKLTGDX-LLVKDONJSA-N

Compound name

(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol

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]+	371.15138	186.6
[M+Na]+	393.13332	198.9
[M-H]-	369.13682	188.7
[M+NH4]+	388.17792	198.5
[M+K]+	409.10726	192.4
[M+H-H2O]+	353.14136	177.1
[M+HCOO]-	415.14230	203.2
[M+CH3COO]-	429.15795	196.8
[M+Na-2H]-	391.11877	187.0
[M]+	370.14355	192.9
[M]-	370.14465	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.15138

186.6

[M+Na]+

393.13332

198.9

[M-H]-

369.13682

188.7

[M+NH4]+

388.17792

198.5

[M+K]+

409.10726

192.4

[M+H-H2O]+

353.14136

177.1

[M+HCOO]-

415.14230

203.2

[M+CH3COO]-

429.15795

196.8

[M+Na-2H]-

391.11877

187.0

[M]+

370.14355

192.9

[M]-

370.14465

192.9

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

Brivanib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe