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]+ 438.26390 207.7
[M+Na]+ 460.24584 209.0
[M-H]- 436.24934 217.6
[M+NH4]+ 455.29044 214.6
[M+K]+ 476.21978 208.2
[M+H-H2O]+ 420.25388 199.7
[M+HCOO]- 482.25482 217.2
[M+CH3COO]- 496.27047 214.6
[M+Na-2H]- 458.23129 204.7
[M]+ 437.25607 208.8
[M]- 437.25717 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.