CID 11643318

Distearyl citrate

Structural Information

Molecular Formula
C42H80O7
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(C(=O)OCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-40(45)38-42(47,37-39(43)44)41(46)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,43,44)
InChIKey
PGGUBOZIFQYBOV-UHFFFAOYSA-N
Compound name
3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

648
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

literature stripe

Patent stripe

patents stripe