CID 3087861

116685-89-3

Structural Information

Molecular Formula
C29H31N3O3
SMILES
C1CN(CCN1CCN2C(=O)C3=CC=CC=C3C2=O)CCOC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H31N3O3/c33-28-25-13-7-8-14-26(25)29(34)32(28)20-19-30-15-17-31(18-16-30)21-22-35-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,27H,15-22H2
InChIKey
YHUYVYZMHNRGAM-UHFFFAOYSA-N
Compound name
2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

469.23654 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.243816 217.0
[M+Na]+ 492.225758 219.4
[M-H]- 468.229264 224.5
[M+NH4]+ 487.270363 221.7
[M+K]+ 508.199698 212.1
[M+H-H2O]+ 452.233800 202.8
[M+HCOO]- 514.234741 228.8
[M+CH3COO]- 528.250391 222.2
[M+Na-2H]- 490.211206 213.5
[M]+ 469.23599142 214.1
[M]- 469.23708858 214.1
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

patents stripe