CID 13531357

Dtxsid801021637

Structural Information

Molecular Formula
C42H80O7
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)O)O
InChI
InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-39(43)37-42(47,41(45)46)38-40(44)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47H,3-38H2,1-2H3,(H,45,46)
InChIKey
IMQYZLJIDNYQLX-UHFFFAOYSA-N
Compound name
2-hydroxy-4-octadecoxy-2-(2-octadecoxy-2-oxoethyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1179
Patents

696.5904 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.59768 275.7
[M+Na]+ 719.57962 275.7
[M+NH4]+ 714.62422 277.5
[M+K]+ 735.55356 276.3
[M-H]- 695.58312 261.6
[M+Na-2H]- 717.56507 273.5
[M]+ 696.58985 272.3
[M]- 696.59095 272.3
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