PubChemLite - Brivanib metabolite m25 (C19H19FN4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H19FN4O6S/c1-10-6-13-14(23-10)4-5-15(17(13)20)29-19-18-12(3)16(7-24(18)22-9-21-19)28-8-11(2)30-31(25,26)27/h4-7,9,11,23H,8H2,1-3H3,(H,25,26,27)/t11-/m1/s1

InChIKey

QPCFTEORHPYSBL-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-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]+	451.10820	202.7
[M+Na]+	473.09014	214.8
[M-H]-	449.09364	205.3
[M+NH4]+	468.13474	211.7
[M+K]+	489.06408	210.1
[M+H-H2O]+	433.09818	195.3
[M+HCOO]-	495.09912	213.9
[M+CH3COO]-	509.11477	224.0
[M+Na-2H]-	471.07559	203.4
[M]+	450.10037	213.7
[M]-	450.10147	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.10820

202.7

[M+Na]+

473.09014

214.8

[M-H]-

449.09364

205.3

[M+NH4]+

468.13474

211.7

[M+K]+

489.06408

210.1

[M+H-H2O]+

433.09818

195.3

[M+HCOO]-

495.09912

213.9

[M+CH3COO]-

509.11477

224.0

[M+Na-2H]-

471.07559

203.4

[M]+

450.10037

213.7

[M]-

450.10147

213.7

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

Brivanib metabolite m25

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe