CID 171119964

Crannenol c

Structural Information

Molecular Formula
C17H26O3
SMILES
C/C(=C\C/C=C(/C)\C=C)/CC/C=C(/CO)\COC(=O)C
InChI
InChI=1S/C17H26O3/c1-5-14(2)8-6-9-15(3)10-7-11-17(12-18)13-20-16(4)19/h5,8-9,11,18H,1,6-7,10,12-13H2,2-4H3/b14-8-,15-9+,17-11-
InChIKey
KPLJEKBVCHDNKM-VLKPWHLASA-N
Compound name
[(2Z,6E,9Z)-2-(hydroxymethyl)-6,10-dimethyldodeca-2,6,9,11-tetraenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 172.3
[M+Na]+ 301.17742 175.5
[M-H]- 277.18092 169.8
[M+NH4]+ 296.22202 187.6
[M+K]+ 317.15136 171.8
[M+H-H2O]+ 261.18546 166.7
[M+HCOO]- 323.18640 188.9
[M+CH3COO]- 337.20205 199.8
[M+Na-2H]- 299.16287 168.3
[M]+ 278.18765 173.9
[M]- 278.18875 173.9
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.