CID 49838773

Vorapaxar metabolite m20

Structural Information

Molecular Formula
C29H33FN2O5
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)NC(=O)OCCO)C(=O)O1
InChI
InChI=1S/C29H33FN2O5/c1-17-27-25(10-7-22-6-5-19(16-31-22)18-3-2-4-21(30)13-18)24-9-8-23(32-29(35)36-12-11-33)14-20(24)15-26(27)28(34)37-17/h2-7,10,13,16-17,20,23-27,33H,8-9,11-12,14-15H2,1H3,(H,32,35)/b10-7+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
InChIKey
ZHYYTGYLGLSISZ-VERGWIBFSA-N
Compound name
2-hydroxyethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]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
1
Annotation Hits

1
References

2
Patents

508.23734 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24462 224.5
[M+Na]+ 531.22656 226.9
[M-H]- 507.23006 230.7
[M+NH4]+ 526.27116 230.3
[M+K]+ 547.20050 221.4
[M+H-H2O]+ 491.23460 213.2
[M+HCOO]- 553.23554 232.6
[M+CH3COO]- 567.25119 244.9
[M+Na-2H]- 529.21201 218.7
[M]+ 508.23679 220.1
[M]- 508.23789 220.1
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