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 208.4
[M+Na]+ 514.14809 222.0
[M+NH4]+ 509.19269 218.6
[M+K]+ 530.12203 209.2
[M-H]- 490.15159 217.7
[M+Na-2H]- 512.13354 218.4
[M]+ 491.15832 214.3
[M]- 491.15942 214.3
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.