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]-2-pyridinyl]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

153
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 214.5
[M+Na]+ 478.19642 219.8
[M-H]- 454.19992 219.7
[M+NH4]+ 473.24102 223.8
[M+K]+ 494.17036 212.2
[M+H-H2O]+ 438.20446 201.9
[M+HCOO]- 500.20540 220.6
[M+CH3COO]- 514.22105 220.3
[M+Na-2H]- 476.18187 209.6
[M]+ 455.20665 205.8
[M]- 455.20775 205.8
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.