CID 24878828

Vorapaxar metabolite m19

Structural Information

Molecular Formula
C26H29FN2O2
SMILES
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3C[C@@H](CC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)N)C(=O)O1
InChI
InChI=1S/C26H29FN2O2/c1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16/h2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3/b10-8+/t15-,18+,20-,22-,23+,24-,25+/m1/s1
InChIKey
GTYWVNGLHQVHBJ-FRGGEYDCSA-N
Compound name
(1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

420.2213 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22858 208.0
[M+Na]+ 443.21052 219.8
[M+NH4]+ 438.25512 215.4
[M+K]+ 459.18446 212.7
[M-H]- 419.21402 214.5
[M+Na-2H]- 441.19597 210.4
[M]+ 420.22075 211.3
[M]- 420.22185 211.3
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

patents stripe