CID 3087894

116738-09-1

Structural Information

Molecular Formula
C31H35N3O3
SMILES
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3C2=O)CCOC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H35N3O3/c35-30-27-15-7-8-16-28(27)31(36)34(30)18-10-9-17-32-19-21-33(22-20-32)23-24-37-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,29H,9-10,17-24H2
InChIKey
OLCZHUARYVMIAH-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.26785 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.27513 225.3
[M+Na]+ 520.25707 226.7
[M-H]- 496.26057 232.3
[M+NH4]+ 515.30167 228.8
[M+K]+ 536.23101 219.0
[M+H-H2O]+ 480.26511 210.7
[M+HCOO]- 542.26605 236.3
[M+CH3COO]- 556.28170 229.6
[M+Na-2H]- 518.24252 220.7
[M]+ 497.26730 222.9
[M]- 497.26840 222.9
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.