CID 154824287

Tego care psc 3

Structural Information

Molecular Formula
C39H66O20
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(COCC(COC(=O)CC(CC(=O)O)(C(=O)O)O)O)COCC(COC(=O)CC(CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C39H66O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(46)59-30(26-55-22-28(40)24-57-34(47)20-38(53,36(49)50)18-31(42)43)27-56-23-29(41)25-58-35(48)21-39(54,37(51)52)19-32(44)45/h28-30,40-41,53-54H,2-27H2,1H3,(H,42,43)(H,44,45)(H,49,50)(H,51,52)
InChIKey
DOPQCZZHSWYNBY-UHFFFAOYSA-N
Compound name
2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

854.41473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.42201 272.1
[M+Na]+ 877.40395 269.8
[M+NH4]+ 872.44855 282.1
[M+K]+ 893.37789 275.2
[M-H]- 853.40745 277.9
[M+Na-2H]- 875.38940 275.4
[M]+ 854.41418 274.6
[M]- 854.41528 274.6
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