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

12
Patents

334.28717 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.294446 193.3
[M+Na]+ 357.276388 194.7
[M-H]- 333.279894 191.3
[M+NH4]+ 352.320993 207.3
[M+K]+ 373.250328 190.6
[M+H-H2O]+ 317.284430 186.7
[M+HCOO]- 379.285371 209.3
[M+CH3COO]- 393.301021 216.2
[M+Na-2H]- 355.261836 187.1
[M]+ 334.28662142 198.0
[M]- 334.28771858 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