CID 118753100

Brivanib metabolite m32

Structural Information

Molecular Formula

C₁₆H₁₁FN₄O₇S

SMILES

CC1=C2C(=NC=NN2C=C1OS(=O)(=O)O)OC3=C(C4=C(C=C3)NC(=C4)C(=O)O)F

InChI

InChI=1S/C16H11FN4O7S/c1-7-12(28-29(24,25)26)5-21-14(7)15(18-6-19-21)27-11-3-2-9-8(13(11)17)4-10(20-9)16(22)23/h2-6,20H,1H3,(H,22,23)(H,24,25,26)

InChIKey

ZEGQFEHYNYZMTO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 422.03323 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

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]+	423.040506	191.3
[M+Na]+	445.022448	204.1
[M-H]-	421.025954	193.3
[M+NH4]+	440.067053	200.6
[M+K]+	460.996388	199.6
[M+H-H2O]+	405.030490	184.9
[M+HCOO]-	467.031431	202.4
[M+CH3COO]-	481.047081	215.3
[M+Na-2H]-	443.007896	193.6
[M]+	422.03268142	200.5
[M]-	422.03377858	200.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.