CID 56935962

Myristoleyl behenate

Structural Information

Molecular Formula
C36H70O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCC
InChI
InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-35H2,1-2H3/b12-10-
InChIKey
GDAMRTVPVKYFCC-BENRWUELSA-N
Compound name
[(Z)-tetradec-9-enyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

534.5376 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.54488 251.9
[M+Na]+ 557.52682 257.9
[M-H]- 533.53032 232.9
[M+NH4]+ 552.57142 250.6
[M+K]+ 573.50076 258.6
[M+H-H2O]+ 517.53486 251.4
[M+HCOO]- 579.53580 259.8
[M+CH3COO]- 593.55145 257.3
[M+Na-2H]- 555.51227 236.0
[M]+ 534.53705 252.5
[M]- 534.53815 252.5
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

patents stripe