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)-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
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.