PubChemLite - 1,6-bis(4-butoxyphenyl)-2,5-bis(1-piperidinylmethyl)-1,6-hexanedione dihydrochloride (C38H56N2O4)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=O)C(CCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OCCCC)CN4CCCCC4

InChI

InChI=1S/C38H56N2O4/c1-3-5-27-43-35-19-15-31(16-20-35)37(41)33(29-39-23-9-7-10-24-39)13-14-34(30-40-25-11-8-12-26-40)38(42)32-17-21-36(22-18-32)44-28-6-4-2/h15-22,33-34H,3-14,23-30H2,1-2H3

InChIKey

JCFZFJXVZYBZTM-UHFFFAOYSA-N

Compound name

1,6-bis(4-butoxyphenyl)-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	605.43128	254.3
[M+Na]+	627.41322	246.5
[M-H]-	603.41672	258.1
[M+NH4]+	622.45782	250.8
[M+K]+	643.38716	241.0
[M+H-H2O]+	587.42126	238.8
[M+HCOO]-	649.42220	258.2
[M+CH3COO]-	663.43785	263.1
[M+Na-2H]-	625.39867	243.3
[M]+	604.42345	250.3
[M]-	604.42455	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.43128

254.3

[M+Na]+

627.41322

246.5

[M-H]-

603.41672

258.1

[M+NH4]+

622.45782

250.8

[M+K]+

643.38716

241.0

[M+H-H2O]+

587.42126

238.8

[M+HCOO]-

649.42220

258.2

[M+CH3COO]-

663.43785

263.1

[M+Na-2H]-

625.39867

243.3

[M]+

604.42345

250.3

[M]-

604.42455

250.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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