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

1224
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 273.0
[M+Na]+ 719.57962 274.6
[M-H]- 695.58312 260.6
[M+NH4]+ 714.62422 275.8
[M+K]+ 735.55356 279.6
[M+H-H2O]+ 679.58766 269.9
[M+HCOO]- 741.58860 272.4
[M+CH3COO]- 755.60425 278.3
[M+Na-2H]- 717.56507 253.6
[M]+ 696.58985 273.3
[M]- 696.59095 273.3
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