CID 5321844

Tetrahydrobungeanool

Structural Information

Molecular Formula
C18H33NO2
SMILES
CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O
InChI
InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+
InChIKey
GJDPGFHVEKFXEZ-SQIWNDBBSA-N
Compound name
(2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

94
Patents

295.25113 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.25841 180.4
[M+Na]+ 318.24035 182.6
[M-H]- 294.24385 177.5
[M+NH4]+ 313.28495 195.1
[M+K]+ 334.21429 178.4
[M+H-H2O]+ 278.24839 174.3
[M+HCOO]- 340.24933 198.3
[M+CH3COO]- 354.26498 206.0
[M+Na-2H]- 316.22580 180.4
[M]+ 295.25058 182.9
[M]- 295.25168 182.9
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