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 204.7
[M+Na]+ 452.16546 209.2
[M-H]- 428.16896 214.3
[M+NH4]+ 447.21006 216.7
[M+K]+ 468.13940 201.8
[M+H-H2O]+ 412.17350 194.8
[M+HCOO]- 474.17444 214.3
[M+CH3COO]- 488.19009 212.0
[M+Na-2H]- 450.15091 202.4
[M]+ 429.17569 201.1
[M]- 429.17679 201.1
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.