CID 109641

Heptyl undecylenate

Structural Information

Molecular Formula
C18H34O2
SMILES
CCCCCCCOC(=O)CCCCCCCCC=C
InChI
InChI=1S/C18H34O2/c1-3-5-7-9-10-11-12-14-16-18(19)20-17-15-13-8-6-4-2/h3H,1,4-17H2,2H3
InChIKey
NLMOQNHZOQGLSZ-UHFFFAOYSA-N
Compound name
heptyl undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

563
Patents

282.2559 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.263176 177.4
[M+Na]+ 305.245118 180.1
[M-H]- 281.248624 175.6
[M+NH4]+ 300.289723 193.5
[M+K]+ 321.219058 176.9
[M+H-H2O]+ 265.253160 170.8
[M+HCOO]- 327.254101 197.2
[M+CH3COO]- 341.269751 205.7
[M+Na-2H]- 303.230566 176.9
[M]+ 282.25535142 184.1
[M]- 282.25644858 184.1
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