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]+ 311.294446 187.4
[M+Na]+ 333.276388 188.6
[M-H]- 309.279894 185.7
[M+NH4]+ 328.320993 202.2
[M+K]+ 349.250328 186.8
[M+H-H2O]+ 293.284430 181.1
[M+HCOO]- 355.285371 202.6
[M+CH3COO]- 369.301021 214.2
[M+Na-2H]- 331.261836 180.9
[M]+ 310.28662142 192.2
[M]- 310.28771858 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.