CID 140345680

Schembl27756523

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

1
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

patents stripe