CID 56936033

4-methyl-3-heptyl stearate

Structural Information

Molecular Formula
C26H52O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CC)C(C)CCC
InChI
InChI=1S/C26H52O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h24-25H,5-23H2,1-4H3
InChIKey
OEFSJNQHBJUFFJ-UHFFFAOYSA-N
Compound name
4-methylheptan-3-yl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.39673 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.40401 216.4
[M+Na]+ 419.38595 215.0
[M-H]- 395.38945 213.1
[M+NH4]+ 414.43055 219.1
[M+K]+ 435.35989 211.3
[M+H-H2O]+ 379.39399 208.4
[M+HCOO]- 441.39493 223.5
[M+CH3COO]- 455.41058 231.5
[M+Na-2H]- 417.37140 208.9
[M]+ 396.39618 225.4
[M]- 396.39728 225.4
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

No patent data available for this compound.