CID 118753008

Brivanib metabolite m6

Structural Information

Molecular Formula

C₁₆H₁₃FN₄O₅S

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OS(=O)(=O)O)C

InChI

InChI=1S/C16H13FN4O5S/c1-8-5-10-11(20-8)3-4-12(14(10)17)25-16-15-9(2)13(26-27(22,23)24)6-21(15)19-7-18-16/h3-7,20H,1-2H3,(H,22,23,24)

InChIKey

CDZCHTFAYMASTK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 392.05908 Da
Monoisotopic Mass: 2.3
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]+	393.066356	188.3
[M+Na]+	415.048298	202.9
[M-H]-	391.051804	191.5
[M+NH4]+	410.092903	200.1
[M+K]+	431.022238	197.2
[M+H-H2O]+	375.056340	181.4
[M+HCOO]-	437.057281	201.5
[M+CH3COO]-	451.072931	199.2
[M+Na-2H]-	413.033746	190.7
[M]+	392.05853142	197.7
[M]-	392.05962858	197.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.