CID 3073126

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

Structural Information

Molecular Formula
C27H27NO2S
SMILES
C1CO[C@H]2CN(C[C@H]2C1(C3=CC=CC=C3)C4=CC=CC=C4)SC(=O)CC5=CC=CC=C5
InChI
InChI=1S/C27H27NO2S/c29-26(18-21-10-4-1-5-11-21)31-28-19-24-25(20-28)30-17-16-27(24,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-25H,16-20H2/t24-,25+/m1/s1
InChIKey
QCMOWQIYGOKPHK-RPBOFIJWSA-N
Compound name
S-[(4aR,7aR)-4,4-diphenyl-2,3,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl] 2-phenylethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.17624 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.18352 204.4
[M+Na]+ 452.16546 208.9
[M-H]- 428.16896 215.6
[M+NH4]+ 447.21006 215.6
[M+K]+ 468.13940 203.4
[M+H-H2O]+ 412.17350 194.1
[M+HCOO]- 474.17444 214.8
[M+CH3COO]- 488.19009 212.2
[M+Na-2H]- 450.15091 203.2
[M]+ 429.17569 202.5
[M]- 429.17679 202.5
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.