CID 46870578

Hydroxy-epsilon-sanshool

Structural Information

Molecular Formula
C16H25NO2
SMILES
C/C=C\C=C\C=C/CC/C=C/C(=O)NCC(C)(C)O
InChI
InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+
InChIKey
LHFKHAVGGJJQFF-JRNWQWJGSA-N
Compound name
(2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1123
Patents

263.18854 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.195816 168.7
[M+Na]+ 286.177758 172.5
[M-H]- 262.181264 166.3
[M+NH4]+ 281.222363 184.6
[M+K]+ 302.151698 167.5
[M+H-H2O]+ 246.185800 163.2
[M+HCOO]- 308.186741 187.7
[M+CH3COO]- 322.202391 196.8
[M+Na-2H]- 284.163206 169.8
[M]+ 263.18799142 168.9
[M]- 263.18908858 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe