CID 105242

Octadecyl heptanoate

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC
InChI
InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3
InChIKey
ABTZKZVAJTXGNN-UHFFFAOYSA-N
Compound name
octadecyl heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6727
Patents

382.38107 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38835 207.2
[M+Na]+ 405.37029 213.6
[M+NH4]+ 400.41489 214.7
[M+K]+ 421.34423 203.9
[M-H]- 381.37379 205.5
[M+Na-2H]- 403.35574 206.0
[M]+ 382.38052 207.3
[M]- 382.38162 207.3
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