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 201.7
[M+Na]+ 480.19927 203.3
[M-H]- 456.20277 211.1
[M+NH4]+ 475.24387 207.1
[M+K]+ 496.17321 204.8
[M+H-H2O]+ 440.20731 195.0
[M+HCOO]- 502.20825 210.5
[M+CH3COO]- 516.22390 209.0
[M+Na-2H]- 478.18472 203.5
[M]+ 457.20950 205.1
[M]- 457.21060 205.1
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.