CID 118753005

Brivanib metabolite m19

Structural Information

Molecular Formula
C19H19FN4O7S
SMILES
CC1=C2C(=NC=NN2C=C1OC[C@@H](C)OS(=O)(=O)O)OC3=C(C4=C(C=C3)NC(=C4)CO)F
InChI
InChI=1S/C19H19FN4O7S/c1-10(31-32(26,27)28)8-29-16-6-24-18(11(16)2)19(21-9-22-24)30-15-4-3-14-13(17(15)20)5-12(7-25)23-14/h3-6,9-10,23,25H,7-8H2,1-2H3,(H,26,27,28)/t10-/m1/s1
InChIKey
HOCRUTQKBXNDDN-SNVBAGLBSA-N
Compound name
[(2R)-1-[4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

466.09586 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.10314 206.3
[M+Na]+ 489.08508 216.6
[M+NH4]+ 484.12968 208.3
[M+K]+ 505.05902 215.9
[M-H]- 465.08858 203.2
[M+Na-2H]- 487.07053 207.6
[M]+ 466.09531 206.9
[M]- 466.09641 206.9
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.