CID 56935987

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

Structural Information

Molecular Formula
C27H48O2
SMILES
CCCCCCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3/b25-19+,26-22+
InChIKey
APTQJZOTWYEACL-HWHBRYGOSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.36542 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.37270 215.9
[M+Na]+ 427.35464 215.1
[M-H]- 403.35814 212.8
[M+NH4]+ 422.39924 217.9
[M+K]+ 443.32858 209.8
[M+H-H2O]+ 387.36268 208.3
[M+HCOO]- 449.36362 219.7
[M+CH3COO]- 463.37927 230.8
[M+Na-2H]- 425.34009 207.0
[M]+ 404.36487 222.4
[M]- 404.36597 222.4
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