CID 3073129

((methoxy-2 phenyl)-2 propionyl-(s))-6 diphenyl-4,4 perhydrothiopyrano(2,3-c)pyrrole

Structural Information

Molecular Formula
C29H25NO3S2
SMILES
CC(C1=CC=CC=C1OC)C(=O)N2C=C3C(=C2)OC=CC3(SC4=CC=CC=C4)SC5=CC=CC=C5
InChI
InChI=1S/C29H25NO3S2/c1-21(24-15-9-10-16-26(24)32-2)28(31)30-19-25-27(20-30)33-18-17-29(25,34-22-11-5-3-6-12-22)35-23-13-7-4-8-14-23/h3-21H,1-2H3
InChIKey
CLMARRACOVAMMI-UHFFFAOYSA-N
Compound name
1-[4,4-bis(phenylsulfanyl)pyrano[2,3-c]pyrrol-6-yl]-2-(2-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1276 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.13488 218.5
[M+Na]+ 522.11682 225.5
[M-H]- 498.12032 230.3
[M+NH4]+ 517.16142 227.6
[M+K]+ 538.09076 220.0
[M+H-H2O]+ 482.12486 209.6
[M+HCOO]- 544.12580 226.9
[M+CH3COO]- 558.14145 226.2
[M+Na-2H]- 520.10227 217.8
[M]+ 499.12705 223.7
[M]- 499.12815 223.7
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.