CID 53436685

Ns00063669

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No patent data available for this compound.