CID 131751532

Falcarindiol 3-acetate

Structural Information

Molecular Formula
C19H26O3
SMILES
CCCCCCC/C=C/C(C#CC#CC(C=C)OC(=O)C)O
InChI
InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+
InChIKey
UZDRBZORBWOTCF-SDNWHVSQSA-N
Compound name
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

302.1882 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 177.4
[M+Na]+ 325.17742 184.2
[M-H]- 301.18092 176.6
[M+NH4]+ 320.22202 187.0
[M+K]+ 341.15136 179.5
[M+H-H2O]+ 285.18546 163.4
[M+HCOO]- 347.18640 183.1
[M+CH3COO]- 361.20205 221.9
[M+Na-2H]- 323.16287 173.4
[M]+ 302.18765 171.0
[M]- 302.18875 171.0
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