PubChemLite - Brivanib metabolite m26 (C19H17FN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H17FN4O5/c1-9(25)7-28-15-6-24-17(10(15)2)18(21-8-22-24)29-14-4-3-12-11(16(14)20)5-13(23-12)19(26)27/h3-6,8-9,23,25H,7H2,1-2H3,(H,26,27)/t9-/m1/s1

InChIKey

JEFQSGODDXULMW-SECBINFHSA-N

Compound name

4-fluoro-5-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[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]+	401.12558	189.9
[M+Na]+	423.10752	200.9
[M-H]-	399.11102	191.1
[M+NH4]+	418.15212	199.4
[M+K]+	439.08146	195.5
[M+H-H2O]+	383.11556	180.9
[M+HCOO]-	445.11650	204.5
[M+CH3COO]-	459.13215	199.1
[M+Na-2H]-	421.09297	189.5
[M]+	400.11775	196.0
[M]-	400.11885	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.12558

189.9

[M+Na]+

423.10752

200.9

[M-H]-

399.11102

191.1

[M+NH4]+

418.15212

199.4

[M+K]+

439.08146

195.5

[M+H-H2O]+

383.11556

180.9

[M+HCOO]-

445.11650

204.5

[M+CH3COO]-

459.13215

199.1

[M+Na-2H]-

421.09297

189.5

[M]+

400.11775

196.0

[M]-

400.11885

196.0

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

Brivanib metabolite m26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe