CID 44152016

Sorbitan, didocosanoate

Structural Information

Molecular Formula
C50H96O7
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]1[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C50H96O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)56-46(43-51)50-49(45(52)44-55-50)57-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-52H,3-44H2,1-2H3/t45-,46+,49+,50+/m0/s1
InChIKey
XLHKBKPYBHLCTJ-NEWJQEBSSA-N
Compound name
[(2R,3R,4S)-2-[(1R)-1-docosanoyloxy-2-hydroxyethyl]-4-hydroxyoxolan-3-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

551
Patents

808.7156 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.722876 303.9
[M+Na]+ 831.704818 308.8
[M-H]- 807.708324 288.9
[M+NH4]+ 826.749423 307.0
[M+K]+ 847.678758 313.1
[M+H-H2O]+ 791.712860 305.3
[M+HCOO]- 853.713801 307.4
[M+CH3COO]- 867.729451 299.0
[M+Na-2H]- 829.690266 281.4
[M]+ 808.71505142 304.3
[M]- 808.71614858 304.3
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