CID 3073128

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

Structural Information

Molecular Formula
C28H29NO3S2
SMILES
COC1=CC=CC=C1CC(=O)N2C[C@@H]3[C@H](C2)OCCC3(SC4=CC=CC=C4)SC5=CC=CC=C5
InChI
InChI=1S/C28H29NO3S2/c1-31-25-15-9-8-10-21(25)18-27(30)29-19-24-26(20-29)32-17-16-28(24,33-22-11-4-2-5-12-22)34-23-13-6-3-7-14-23/h2-15,24,26H,16-20H2,1H3/t24-,26+/m1/s1
InChIKey
ZWDCFLGAHKBNKN-RSXGOPAZSA-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-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.15887 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.16615 214.9
[M+Na]+ 514.14809 219.8
[M-H]- 490.15159 225.5
[M+NH4]+ 509.19269 224.2
[M+K]+ 530.12203 214.4
[M+H-H2O]+ 474.15613 206.0
[M+HCOO]- 536.15707 220.6
[M+CH3COO]- 550.17272 221.7
[M+Na-2H]- 512.13354 213.1
[M]+ 491.15832 216.4
[M]- 491.15942 216.4
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.