PubChemLite - Brivanib metabolite m33 (C19H17FN4O8S)

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)C(=O)O)F

InChI

InChI=1S/C19H17FN4O8S/c1-9(32-33(27,28)29)7-30-15-6-24-17(10(15)2)18(21-8-22-24)31-14-4-3-12-11(16(14)20)5-13(23-12)19(25)26/h3-6,8-9,23H,7H2,1-2H3,(H,25,26)(H,27,28,29)/t9-/m1/s1

InChIKey

ICGZOAZTZNMQRC-SECBINFHSA-N

Compound name

4-fluoro-5-[5-methyl-6-[(2R)-2-sulfooxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-1H-indole-2-carboxylic acid

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]+	481.08238	204.8
[M+Na]+	503.06432	215.0
[M-H]-	479.06782	206.3
[M+NH4]+	498.10892	211.3
[M+K]+	519.03826	211.7
[M+H-H2O]+	463.07236	198.0
[M+HCOO]-	525.07330	213.9
[M+CH3COO]-	539.08895	226.9
[M+Na-2H]-	501.04977	205.5
[M]+	480.07455	215.6
[M]-	480.07565	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08238

204.8

[M+Na]+

503.06432

215.0

[M-H]-

479.06782

206.3

[M+NH4]+

498.10892

211.3

[M+K]+

519.03826

211.7

[M+H-H2O]+

463.07236

198.0

[M+HCOO]-

525.07330

213.9

[M+CH3COO]-

539.08895

226.9

[M+Na-2H]-

501.04977

205.5

[M]+

480.07455

215.6

[M]-

480.07565

215.6

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

Brivanib metabolite m33

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe