CID 52922005

Heptadecyl hexadecanoate

Structural Information

Molecular Formula
C33H66O2
SMILES
CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKey
JSCXULKPIQSBSR-UHFFFAOYSA-N
Compound name
heptadecyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

494.5063 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.51358 243.7
[M+Na]+ 517.49552 249.6
[M-H]- 493.49902 225.1
[M+NH4]+ 512.54012 242.2
[M+K]+ 533.46946 249.6
[M+H-H2O]+ 477.50356 234.9
[M+HCOO]- 539.50450 252.0
[M+CH3COO]- 553.52015 250.2
[M+Na-2H]- 515.48097 236.0
[M]+ 494.50575 244.8
[M]- 494.50685 244.8
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