CID 3044383

57165-52-3

Structural Information

Molecular Formula
C27H35NO4
SMILES
C1CCN(CC1)CCCC(CCC2=CC3=C(C=C2)OCO3)CCC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C27H35NO4/c1-2-14-28(15-3-1)16-4-5-21(6-8-22-10-12-24-26(17-22)31-19-29-24)7-9-23-11-13-25-27(18-23)32-20-30-25/h10-13,17-18,21H,1-9,14-16,19-20H2
InChIKey
XRSGEPQTCPEEJS-UHFFFAOYSA-N
Compound name
1-[6-(1,3-benzodioxol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]hexyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.25662 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.263896 207.7
[M+Na]+ 460.245838 209.0
[M-H]- 436.249344 217.6
[M+NH4]+ 455.290443 214.6
[M+K]+ 476.219778 208.2
[M+H-H2O]+ 420.253880 199.7
[M+HCOO]- 482.254821 217.2
[M+CH3COO]- 496.270471 214.6
[M+Na-2H]- 458.231286 204.7
[M]+ 437.25607142 208.8
[M]- 437.25716858 208.8
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.