CID 6437451

Glycerol monoleate, stearyl citrate

Structural Information

Molecular Formula
C45H82O10
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O)(C(=O)O)O
InChI
InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53-42(48)36-45(52,44(50)51)37-43(49)55-39-40(46)38-54-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40,46,52H,3-17,19,21-39H2,1-2H3,(H,50,51)/b20-18+
InChIKey
KSOMIKMATPQVFH-CZIZESTLSA-N
Compound name
2-hydroxy-2-[2-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-2-oxoethyl]-4-octadecoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.5908 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.59808 285.7
[M+Na]+ 805.58002 286.5
[M-H]- 781.58352 278.3
[M+NH4]+ 800.62462 292.2
[M+K]+ 821.55396 292.6
[M+H-H2O]+ 765.58806 282.8
[M+HCOO]- 827.58900 278.9
[M+CH3COO]- 841.60465 287.8
[M+Na-2H]- 803.56547 265.6
[M]+ 782.59025 286.8
[M]- 782.59135 286.8
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.