CID 5363554

Hexalure

Structural Information

Molecular Formula
C18H34O2
SMILES
CCCCCCCC/C=C\CCCCCCOC(=O)C
InChI
InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h10-11H,3-9,12-17H2,1-2H3/b11-10-
InChIKey
QVXFGVVYTKZLJN-KHPPLWFESA-N
Compound name
[(Z)-hexadec-7-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9191
Patents

282.2559 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.263176 177.6
[M+Na]+ 305.245118 180.4
[M-H]- 281.248624 175.9
[M+NH4]+ 300.289723 193.8
[M+K]+ 321.219058 177.2
[M+H-H2O]+ 265.253160 171.0
[M+HCOO]- 327.254101 197.4
[M+CH3COO]- 341.269751 205.0
[M+Na-2H]- 303.230566 177.1
[M]+ 282.25535142 184.2
[M]- 282.25644858 184.2
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