CID 10077130

Vorapaxar

Structural Information

Molecular Formula
C29H33FN2O4
SMILES
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C
InChI
InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
InChIKey
ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Compound name
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

237
References

2004
Patents

492.24243 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.24971 223.0
[M+Na]+ 515.23165 226.2
[M-H]- 491.23515 230.5
[M+NH4]+ 510.27625 230.3
[M+K]+ 531.20559 220.4
[M+H-H2O]+ 475.23969 211.4
[M+HCOO]- 537.24063 232.5
[M+CH3COO]- 551.25628 228.4
[M+Na-2H]- 513.21710 217.0
[M]+ 492.24188 218.8
[M]- 492.24298 218.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.