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
1
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]+ 809.72288 303.9
[M+Na]+ 831.70482 308.8
[M-H]- 807.70832 288.9
[M+NH4]+ 826.74942 307.0
[M+K]+ 847.67876 313.1
[M+H-H2O]+ 791.71286 305.3
[M+HCOO]- 853.71380 307.4
[M+CH3COO]- 867.72945 299.0
[M+Na-2H]- 829.69027 281.4
[M]+ 808.71505 304.3
[M]- 808.71615 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