CID 140345680

Chebi:177021

Structural Information

Molecular Formula
C21H40O2
SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/COC=O)/C)CCCC(C)C
InChI
InChI=1S/C21H40O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-23-17-22/h15,17-20H,6-14,16H2,1-5H3/b21-15+/t19-,20-/m1/s1
InChIKey
MMNBWIOQFVFKGE-GWBOOFJZSA-N
Compound name
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.30283 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 192.1
[M+Na]+ 347.29205 193.0
[M-H]- 323.29555 190.0
[M+NH4]+ 342.33665 206.3
[M+K]+ 363.26599 190.4
[M+H-H2O]+ 307.30009 185.3
[M+HCOO]- 369.30103 207.9
[M+CH3COO]- 383.31668 216.9
[M+Na-2H]- 345.27750 186.2
[M]+ 324.30228 197.9
[M]- 324.30338 197.9
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

No patent data available for this compound.