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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06636 188.3
[M+Na]+ 415.04830 202.9
[M-H]- 391.05180 191.5
[M+NH4]+ 410.09290 200.1
[M+K]+ 431.02224 197.2
[M+H-H2O]+ 375.05634 181.4
[M+HCOO]- 437.05728 201.5
[M+CH3COO]- 451.07293 199.2
[M+Na-2H]- 413.03375 190.7
[M]+ 392.05853 197.7
[M]- 392.05963 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.