CID 3073133

Thiopyrano(2,3-c)pyrrole, octahydro-4,4-diphenyl-6-(phenylacetyl)-, 1,1-dioxide, cis-(+-)-

Structural Information

Molecular Formula
C27H27NO3S
SMILES
C1CC([C@H]2CN(C[C@H]2C1(C3=CC=CC=C3)C4=CC=CC=C4)SC(=O)C5=CC=CC=C5)(O)O
InChI
InChI=1S/C27H27NO3S/c29-25(20-10-4-1-5-11-20)32-28-18-23-24(19-28)27(30,31)17-16-26(23,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,30-31H,16-19H2/t23-,24+/m1/s1
InChIKey
YYPJTTMSEOGXIS-RPWUZVMVSA-N
Compound name
S-[(3aR,7aR)-4,4-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.17117 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17845 203.9
[M+Na]+ 468.16039 217.0
[M+NH4]+ 463.20499 214.9
[M+K]+ 484.13433 204.7
[M-H]- 444.16389 211.0
[M+Na-2H]- 466.14584 215.3
[M]+ 445.17062 208.7
[M]- 445.17172 208.7
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.