CID 56935986

(e,e)-3,7,11-trimethyl-2,6,10-dodecatrienyl decanoate

Structural Information

Molecular Formula
C25H44O2
SMILES
CCCCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3/b23-17+,24-20+
InChIKey
ZSPZCKNQANJUIH-KSTRTYLUSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

376.33414 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.34142 206.9
[M+Na]+ 399.32336 207.0
[M-H]- 375.32686 204.3
[M+NH4]+ 394.36796 210.7
[M+K]+ 415.29730 202.2
[M+H-H2O]+ 359.33140 199.7
[M+HCOO]- 421.33234 213.2
[M+CH3COO]- 435.34799 225.0
[M+Na-2H]- 397.30881 199.1
[M]+ 376.33359 212.7
[M]- 376.33469 212.7
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