CID 11716974

Schembl22372388

Structural Information

Molecular Formula
C22H36O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CCC(C)(C=C)OC(=O)C)/C)/C)C
InChI
InChI=1S/C22H36O2/c1-8-22(7,24-21(6)23)17-11-16-20(5)15-10-14-19(4)13-9-12-18(2)3/h8,12,14,16H,1,9-11,13,15,17H2,2-7H3/b19-14+,20-16+
InChIKey
IIVDTOMCQUACDS-XHGFWWIISA-N
Compound name
[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

332.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.27883 188.8
[M+Na]+ 355.26077 191.0
[M-H]- 331.26427 187.2
[M+NH4]+ 350.30537 202.9
[M+K]+ 371.23471 186.9
[M+H-H2O]+ 315.26881 183.2
[M+HCOO]- 377.26975 203.6
[M+CH3COO]- 391.28540 215.5
[M+Na-2H]- 353.24622 183.8
[M]+ 332.27100 192.4
[M]- 332.27210 192.4
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