CID 44148851

Sorbitan, tridocosanoate

Structural Information

Molecular Formula
C72H138O8
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C72H138O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(74)78-66(64-73)71-72(80-70(76)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67(65-77-71)79-69(75)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66-67,71-73H,4-65H2,1-3H3/t66-,67+,71-,72-/m1/s1
InChIKey
XUUYBJNPVCJVFA-WMGILXABSA-N
Compound name
[(3S,4R,5R)-4-docosanoyloxy-5-[(1R)-1-docosanoyloxy-2-hydroxyethyl]oxolan-3-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

1131.0392 Da
Monoisotopic Mass

30.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.0465 368.1
[M+Na]+ 1154.0284 364.9
[M+NH4]+ 1149.0730 368.4
[M+K]+ 1170.0024 372.0
[M-H]- 1130.0319 346.4
[M+Na-2H]- 1152.0139 357.3
[M]+ 1131.0387 363.1
[M]- 1131.0397 363.1
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