CID 55630

Brn 4621073

Structural Information

Molecular Formula
C34H44N4O5
SMILES
CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)OCC(CN4CCN(CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C34H44N4O5/c1-27(39)33-22-32(42-25-30(40)23-35-14-18-37(19-15-35)28-8-4-2-5-9-28)12-13-34(33)43-26-31(41)24-36-16-20-38(21-17-36)29-10-6-3-7-11-29/h2-13,22,30-31,40-41H,14-21,23-26H2,1H3
InChIKey
NJTRSEJVJIILBF-UHFFFAOYSA-N
Compound name
1-[2,5-bis[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.3312 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33848 240.5
[M+Na]+ 611.32042 236.1
[M-H]- 587.32392 244.3
[M+NH4]+ 606.36502 233.6
[M+K]+ 627.29436 230.2
[M+H-H2O]+ 571.32846 224.0
[M+HCOO]- 633.32940 242.1
[M+CH3COO]- 647.34505 253.8
[M+Na-2H]- 609.30587 233.9
[M]+ 588.33065 233.4
[M]- 588.33175 233.4
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.