CID 3073137

146772-44-3

Structural Information

Molecular Formula
C29H32N2O2S
SMILES
C1CC(C2CN(CC2C1O)C(=O)CC3=CC=CC=C3N)(CC4=CC=CC=C4)SC5=CC=CC=C5
InChI
InChI=1S/C29H32N2O2S/c30-26-14-8-7-11-22(26)17-28(33)31-19-24-25(20-31)29(16-15-27(24)32,18-21-9-3-1-4-10-21)34-23-12-5-2-6-13-23/h1-14,24-25,27,32H,15-20,30H2
InChIKey
NPZNLNMCSNPILH-UHFFFAOYSA-N
Compound name
2-(2-aminophenyl)-1-(7-benzyl-4-hydroxy-7-phenylsulfanyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.21844 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.22572 213.5
[M+Na]+ 495.20766 225.9
[M+NH4]+ 490.25226 223.0
[M+K]+ 511.18160 214.7
[M-H]- 471.21116 221.7
[M+Na-2H]- 493.19311 222.9
[M]+ 472.21789 218.2
[M]- 472.21899 218.2
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.