CID 93770

9-octadecenoic acid (9z)-, isooctadecyl ester

Structural Information

Molecular Formula
C36H70O2
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H70O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h11-12,35H,4-10,13-34H2,1-3H3
InChIKey
BBBHAOOLZKQYKX-UHFFFAOYSA-N
Compound name
16-methylheptadecyl octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3987
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

No literature data available for this compound.

Patent stripe

patents stripe