CID 55644

Ethanone, 1-(2,4-bis(2-(acetyloxy)-3-(4-phenyl-1-piperazinyl)propoxy)phenyl)-, tetrahydrochloride

Structural Information

Molecular Formula
C38H48N4O7
SMILES
CC(=O)C1=C(C=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C)OCC(CN4CCN(CC4)C5=CC=CC=C5)OC(=O)C
InChI
InChI=1S/C38H48N4O7/c1-29(43)37-15-14-34(46-27-35(48-30(2)44)25-39-16-20-41(21-17-39)32-10-6-4-7-11-32)24-38(37)47-28-36(49-31(3)45)26-40-18-22-42(23-19-40)33-12-8-5-9-13-33/h4-15,24,35-36H,16-23,25-28H2,1-3H3
InChIKey
WEPJMSNYUPFXMC-UHFFFAOYSA-N
Compound name
[1-[4-acetyl-3-[2-acetyloxy-3-(4-phenylpiperazin-1-yl)propoxy]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.3523 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.35958 256.3
[M+Na]+ 695.34152 250.2
[M-H]- 671.34502 262.1
[M+NH4]+ 690.38612 246.7
[M+K]+ 711.31546 247.2
[M+H-H2O]+ 655.34956 239.0
[M+HCOO]- 717.35050 258.2
[M+CH3COO]- 731.36615 272.0
[M+Na-2H]- 693.32697 247.5
[M]+ 672.35175 253.8
[M]- 672.35285 253.8
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.