CID 22833309

Sorbitan dioleate

Structural Information

Molecular Formula
C42H76O7
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-,38+,41+,42+/m0/s1
InChIKey
TTZKGYULRVDFJJ-GIVMLJSASA-N
Compound name
[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5748
Patents

692.5591 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.56638 273.3
[M+Na]+ 715.54832 280.8
[M-H]- 691.55182 262.9
[M+NH4]+ 710.59292 277.1
[M+K]+ 731.52226 280.9
[M+H-H2O]+ 675.55636 275.6
[M+HCOO]- 737.55730 281.7
[M+CH3COO]- 751.57295 276.0
[M+Na-2H]- 713.53377 255.0
[M]+ 692.55855 273.0
[M]- 692.55965 273.0
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