CID 3078028

1,6-bis(4-methoxyphenyl)-2,5-bis(1-piperidinylmethyl)-1,6-hexanedione dihydrochloride

Structural Information

Molecular Formula
C32H44N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C(CCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OC)CN4CCCCC4
InChI
InChI=1S/C32H44N2O4/c1-37-29-15-11-25(12-16-29)31(35)27(23-33-19-5-3-6-20-33)9-10-28(24-34-21-7-4-8-22-34)32(36)26-13-17-30(38-2)18-14-26/h11-18,27-28H,3-10,19-24H2,1-2H3
InChIKey
WUCCTPWXHXLLMT-UHFFFAOYSA-N
Compound name
1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.3301 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.33738 230.0
[M+Na]+ 543.31932 225.0
[M-H]- 519.32282 235.3
[M+NH4]+ 538.36392 230.2
[M+K]+ 559.29326 220.7
[M+H-H2O]+ 503.32736 215.7
[M+HCOO]- 565.32830 236.1
[M+CH3COO]- 579.34395 246.6
[M+Na-2H]- 541.30477 222.0
[M]+ 520.32955 224.2
[M]- 520.33065 224.2
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.