CID 56936011

(e)-3,7-dimethyl-6-octenyl 3,7-dimethyl-2,6-octadienoate

Structural Information

Molecular Formula
C20H38O2
SMILES
CC(C)CCCC(C)CC(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3
InChIKey
BKDMRKWDXFGRBC-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl 3,7-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.28717 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 187.4
[M+Na]+ 333.27639 188.6
[M-H]- 309.27989 185.7
[M+NH4]+ 328.32099 202.2
[M+K]+ 349.25033 186.8
[M+H-H2O]+ 293.28443 181.1
[M+HCOO]- 355.28537 202.6
[M+CH3COO]- 369.30102 214.2
[M+Na-2H]- 331.26184 180.9
[M]+ 310.28662 192.2
[M]- 310.28772 192.2
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.