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

2
Patents

324.30283 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.310106 192.1
[M+Na]+ 347.292048 193.0
[M-H]- 323.295554 190.0
[M+NH4]+ 342.336653 206.3
[M+K]+ 363.265988 190.4
[M+H-H2O]+ 307.300090 185.3
[M+HCOO]- 369.301031 207.9
[M+CH3COO]- 383.316681 216.9
[M+Na-2H]- 345.277496 186.2
[M]+ 324.30228142 197.9
[M]- 324.30337858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.