CID 6437195

Oleyl isostearate

Structural Information

Molecular Formula
C36H70O2
SMILES
CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H70O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-38-36(37)33-30-27-24-21-18-15-14-17-20-23-26-29-32-35(2)3/h11-12,35H,4-10,13-34H2,1-3H3/b12-11-
InChIKey
AVIRVCOMMNJIBK-QXMHVHEDSA-N
Compound name
[(Z)-octadec-9-enyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2405
Patents

534.5376 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.54488 251.2
[M+Na]+ 557.52682 257.8
[M-H]- 533.53032 233.9
[M+NH4]+ 552.57142 251.5
[M+K]+ 573.50076 259.0
[M+H-H2O]+ 517.53486 251.4
[M+HCOO]- 579.53580 256.9
[M+CH3COO]- 593.55145 258.0
[M+Na-2H]- 555.51227 236.0
[M]+ 534.53705 251.9
[M]- 534.53815 251.9
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

patents stripe