CID 3049012

1-piperidinebutanol, alpha,alpha-bis((3,4-(methylenedioxy)phenoxy)methyl)-, citrate

Structural Information

Molecular Formula
C25H31NO7
SMILES
C1CCN(CC1)CCCC(COC2=CC3=C(C=C2)OCO3)(COC4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C25H31NO7/c27-25(9-4-12-26-10-2-1-3-11-26,15-28-19-5-7-21-23(13-19)32-17-30-21)16-29-20-6-8-22-24(14-20)33-18-31-22/h5-8,13-14,27H,1-4,9-12,15-18H2
InChIKey
UTIQNLQMZRYVTO-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yloxy)-2-(1,3-benzodioxol-5-yloxymethyl)-5-piperidin-1-ylpentan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.21005 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.21733 206.4
[M+Na]+ 480.19927 215.9
[M+NH4]+ 475.24387 212.0
[M+K]+ 496.17321 215.4
[M-H]- 456.20277 214.4
[M+Na-2H]- 478.18472 207.2
[M]+ 457.20950 209.9
[M]- 457.21060 209.9
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.