CID 9804049

Sch-205831

Structural Information

Molecular Formula
C27H28F3NO2
SMILES
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)C(F)(F)F)C(=O)O1
InChI
InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
InChIKey
PQLBJVPZXNPVOS-HLBWOJLBSA-N
Compound name
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

192
Patents

455.2072 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.21448 215.5
[M+Na]+ 478.19642 225.0
[M+NH4]+ 473.24102 220.9
[M+K]+ 494.17036 218.5
[M-H]- 454.19992 217.5
[M+Na-2H]- 476.18187 216.5
[M]+ 455.20665 217.2
[M]- 455.20775 217.2
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