CID 5352773

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

Structural Information

Molecular Formula
C23H40O2
SMILES
CCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C23H40O2/c1-6-7-8-9-10-17-23(24)25-19-18-22(5)16-12-15-21(4)14-11-13-20(2)3/h13,15,18H,6-12,14,16-17,19H2,1-5H3/b21-15+,22-18+
InChIKey
HHSVAJNBWYMLPB-QMEDZHDISA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

348.30283 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.31011 197.9
[M+Na]+ 371.29205 198.8
[M-H]- 347.29555 195.6
[M+NH4]+ 366.33665 211.3
[M+K]+ 387.26599 194.5
[M+H-H2O]+ 331.30009 191.1
[M+HCOO]- 393.30103 213.5
[M+CH3COO]- 407.31668 219.1
[M+Na-2H]- 369.27750 191.1
[M]+ 348.30228 202.9
[M]- 348.30338 202.9
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