CID 42607328

Octadecyl heptadecanoate

Structural Information

Molecular Formula
C35H70O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey
CEQDKMZQTXZMPE-UHFFFAOYSA-N
Compound name
octadecyl heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

522.5376 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.54488 250.8
[M+Na]+ 545.52682 256.4
[M-H]- 521.53032 231.4
[M+NH4]+ 540.57142 249.2
[M+K]+ 561.50076 257.2
[M+H-H2O]+ 505.53486 250.4
[M+HCOO]- 567.53580 258.3
[M+CH3COO]- 581.55145 255.8
[M+Na-2H]- 543.51227 234.8
[M]+ 522.53705 251.7
[M]- 522.53815 251.7
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