CID 3073127

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

Structural Information

Molecular Formula
C27H27NO3S2
SMILES
C1CO[C@H]2CN(C[C@H]2C1(SC3=CC=CC=C3)SC4=CC=CC=C4)C(=O)CC5=CC=CC=C5O
InChI
InChI=1S/C27H27NO3S2/c29-24-14-8-7-9-20(24)17-26(30)28-18-23-25(19-28)31-16-15-27(23,32-21-10-3-1-4-11-21)33-22-12-5-2-6-13-22/h1-14,23,25,29H,15-19H2/t23-,25+/m1/s1
InChIKey
BPTXHTFOUPEKJG-NOZRDPDXSA-N
Compound name
1-[(4aR,7aR)-4,4-bis(phenylsulfanyl)-2,3,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-2-(2-hydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.14325 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.15053 209.6
[M+Na]+ 500.13247 214.6
[M-H]- 476.13597 219.2
[M+NH4]+ 495.17707 218.9
[M+K]+ 516.10641 208.6
[M+H-H2O]+ 460.14051 201.5
[M+HCOO]- 522.14145 214.3
[M+CH3COO]- 536.15710 216.3
[M+Na-2H]- 498.11792 208.2
[M]+ 477.14270 209.4
[M]- 477.14380 209.4
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.