CID 55633

87049-25-0

Structural Information

Molecular Formula
C34H42Cl2N4O5
SMILES
CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC(=CC=C3)Cl)O)OCC(CN4CCN(CC4)C5=CC(=CC=C5)Cl)O
InChI
InChI=1S/C34H42Cl2N4O5/c1-25(41)33-20-32(44-23-30(42)21-37-10-14-39(15-11-37)28-6-2-4-26(35)18-28)8-9-34(33)45-24-31(43)22-38-12-16-40(17-13-38)29-7-3-5-27(36)19-29/h2-9,18-20,30-31,42-43H,10-17,21-24H2,1H3
InChIKey
IWGXQNGALJVWIC-UHFFFAOYSA-N
Compound name
1-[2,5-bis[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.25323 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.26051 255.3
[M+Na]+ 679.24245 268.1
[M+NH4]+ 674.28705 258.4
[M+K]+ 695.21639 260.3
[M-H]- 655.24595 260.8
[M+Na-2H]- 677.22790 261.0
[M]+ 656.25268 259.0
[M]- 656.25378 259.0
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.