CID 11959923

Isohexadecyl octanoate

Structural Information

Molecular Formula
C24H48O2
SMILES
CCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C24H48O2/c1-4-5-6-14-18-21-24(25)26-22-19-16-13-11-9-7-8-10-12-15-17-20-23(2)3/h23H,4-22H2,1-3H3
InChIKey
GFVYDNHWTCHDSN-UHFFFAOYSA-N
Compound name
14-methylpentadecyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1604
Patents

368.36542 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.372696 206.9
[M+Na]+ 391.354638 206.5
[M-H]- 367.358144 203.9
[M+NH4]+ 386.399243 219.4
[M+K]+ 407.328578 202.8
[M+H-H2O]+ 351.362680 199.1
[M+HCOO]- 413.363621 223.4
[M+CH3COO]- 427.379271 224.9
[M+Na-2H]- 389.340086 201.7
[M]+ 368.36487142 215.8
[M]- 368.36596858 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe