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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.04051 193.3
[M+Na]+ 445.02245 204.2
[M+NH4]+ 440.06705 195.5
[M+K]+ 460.99639 204.1
[M-H]- 421.02595 190.0
[M+Na-2H]- 443.00790 195.1
[M]+ 422.03268 193.9
[M]- 422.03378 193.9
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.