CID 111691

68892-05-7

Structural Information

Molecular Formula
C21H36O2
SMILES
CC(=CCCC(=CCOC(=O)CCCCCCCCC=C)C)C
InChI
InChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-16-21(22)23-18-17-20(4)15-13-14-19(2)3/h5,14,17H,1,6-13,15-16,18H2,2-4H3
InChIKey
LUZKKLNTWSGPEE-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-2,6-dienyl undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

320.27155 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 188.6
[M+Na]+ 343.26077 190.4
[M-H]- 319.26427 186.6
[M+NH4]+ 338.30537 203.0
[M+K]+ 359.23471 186.2
[M+H-H2O]+ 303.26881 181.9
[M+HCOO]- 365.26975 205.8
[M+CH3COO]- 379.28540 213.1
[M+Na-2H]- 341.24622 184.1
[M]+ 320.27100 193.6
[M]- 320.27210 193.6
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

patents stripe