CID 56935990

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

Structural Information

Molecular Formula
C22H38O2
SMILES
CCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C22H38O2/c1-6-7-8-9-16-22(23)24-18-17-21(5)15-11-14-20(4)13-10-12-19(2)3/h12,14,17H,6-11,13,15-16,18H2,1-5H3/b20-14+,21-17+
InChIKey
GYXBRSQZIKJSIX-PQBPFAQHSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

334.28717 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.29445 193.3
[M+Na]+ 357.27639 194.7
[M-H]- 333.27989 191.3
[M+NH4]+ 352.32099 207.3
[M+K]+ 373.25033 190.6
[M+H-H2O]+ 317.28443 186.7
[M+HCOO]- 379.28537 209.3
[M+CH3COO]- 393.30102 216.2
[M+Na-2H]- 355.26184 187.1
[M]+ 334.28662 198.0
[M]- 334.28772 198.0
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