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

23
Patents

494.5063 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.513576 243.7
[M+Na]+ 517.495518 249.6
[M-H]- 493.499024 225.1
[M+NH4]+ 512.540123 242.2
[M+K]+ 533.469458 249.6
[M+H-H2O]+ 477.503560 234.9
[M+HCOO]- 539.504501 252.0
[M+CH3COO]- 553.520151 250.2
[M+Na-2H]- 515.480966 236.0
[M]+ 494.50575142 244.8
[M]- 494.50684858 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