CID 191143

3-lauroxylauric acid

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChI
InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-13-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)
InChIKey
BABYYHJKPYTSCW-UHFFFAOYSA-N
Compound name
3-dodecanoyloxydodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

398.3396 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34688 211.3
[M+Na]+ 421.32882 210.4
[M-H]- 397.33232 206.9
[M+NH4]+ 416.37342 212.3
[M+K]+ 437.30276 206.8
[M+H-H2O]+ 381.33686 203.5
[M+HCOO]- 443.33780 217.2
[M+CH3COO]- 457.35345 226.0
[M+Na-2H]- 419.31427 204.6
[M]+ 398.33905 219.8
[M]- 398.34015 219.8
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