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 191.3
[M+Na]+ 445.02245 204.1
[M-H]- 421.02595 193.3
[M+NH4]+ 440.06705 200.6
[M+K]+ 460.99639 199.6
[M+H-H2O]+ 405.03049 184.9
[M+HCOO]- 467.03143 202.4
[M+CH3COO]- 481.04708 215.3
[M+Na-2H]- 443.00790 193.6
[M]+ 422.03268 200.5
[M]- 422.03378 200.5
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.