CID 3073139

Diphenyl-4,4 phenylacetyl-6 oxyde-1 perhydrothiopyrano(2,3-c)pyrrole-(1rs,4ars,7ars) [french]

Structural Information

Molecular Formula
C27H27NO2S
SMILES
C1CC(C2CN(CC2C1O)SC(=O)C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H27NO2S/c29-25-16-17-27(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-19-28(18-23(24)25)31-26(30)20-10-4-1-5-11-20/h1-15,23-25,29H,16-19H2
InChIKey
AIRQKPMBDTUXSG-UHFFFAOYSA-N
Compound name
S-(4-hydroxy-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.17624 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.18352 202.0
[M+Na]+ 452.16546 216.1
[M+NH4]+ 447.21006 212.6
[M+K]+ 468.13940 204.5
[M-H]- 428.16896 210.2
[M+Na-2H]- 450.15091 212.7
[M]+ 429.17569 207.2
[M]- 429.17679 207.2
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.