CID 53436618

Schembl30564014

Structural Information

Molecular Formula
C36H70O2
SMILES
CCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34H,3-31,33,35H2,1-2H3
InChIKey
LKLKXFGZRLGRGI-UHFFFAOYSA-N
Compound name
hexadecyl icos-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

534.5376 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.544876 251.9
[M+Na]+ 557.526818 257.9
[M-H]- 533.530324 232.9
[M+NH4]+ 552.571423 250.6
[M+K]+ 573.500758 258.6
[M+H-H2O]+ 517.534860 251.4
[M+HCOO]- 579.535801 259.8
[M+CH3COO]- 593.551451 257.3
[M+Na-2H]- 555.512266 236.0
[M]+ 534.53705142 252.5
[M]- 534.53814858 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

literature stripe

Patent stripe

patents stripe