PubChemLite - Brivanib metabolite m19 (C19H19FN4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=NN2C=C1OC[C@@H](C)OS(=O)(=O)O)OC3=C(C4=C(C=C3)NC(=C4)CO)F

InChI

InChI=1S/C19H19FN4O7S/c1-10(31-32(26,27)28)8-29-16-6-24-18(11(16)2)19(21-9-22-24)30-15-4-3-14-13(17(15)20)5-12(7-25)23-14/h3-6,9-10,23,25H,7-8H2,1-2H3,(H,26,27,28)/t10-/m1/s1

InChIKey

HOCRUTQKBXNDDN-SNVBAGLBSA-N

Compound name

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

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]+	467.10314	203.9
[M+Na]+	489.08508	214.9
[M-H]-	465.08858	205.2
[M+NH4]+	484.12968	211.4
[M+K]+	505.05902	210.5
[M+H-H2O]+	449.09312	196.8
[M+HCOO]-	511.09406	213.7
[M+CH3COO]-	525.10971	224.3
[M+Na-2H]-	487.07053	204.9
[M]+	466.09531	214.5
[M]-	466.09641	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.10314

203.9

[M+Na]+

489.08508

214.9

[M-H]-

465.08858

205.2

[M+NH4]+

484.12968

211.4

[M+K]+

505.05902

210.5

[M+H-H2O]+

449.09312

196.8

[M+HCOO]-

511.09406

213.7

[M+CH3COO]-

525.10971

224.3

[M+Na-2H]-

487.07053

204.9

[M]+

466.09531

214.5

[M]-

466.09641

214.5

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

Brivanib metabolite m19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe