CID 87208644

Octyldecyl oleate

Structural Information

Molecular Formula
C36H70O2
SMILES
CCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C36H70O2/c1-4-7-10-13-16-17-18-19-20-21-22-23-25-28-31-34-36(37)38-35(32-29-26-15-12-9-6-3)33-30-27-24-14-11-8-5-2/h19-20,35H,4-18,21-34H2,1-3H3/b20-19-
InChIKey
VSTMRYJACQPDDZ-VXPUYCOJSA-N
Compound name
octadecan-9-yl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

62
Patents

534.5376 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.544876 251.2
[M+Na]+ 557.526818 257.8
[M-H]- 533.530324 233.9
[M+NH4]+ 552.571423 251.5
[M+K]+ 573.500758 259.0
[M+H-H2O]+ 517.534860 251.4
[M+HCOO]- 579.535801 256.9
[M+CH3COO]- 593.551451 258.0
[M+Na-2H]- 555.512266 236.0
[M]+ 534.53705142 251.9
[M]- 534.53814858 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

literature stripe

Patent stripe

patents stripe