CID 102203993

3-acetyloxy-5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxydecanoic acid

Structural Information

Molecular Formula
C42H76O14
SMILES
CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)OC(=O)C)O)O)O)O
InChI
InChI=1S/C42H76O14/c1-6-10-14-18-31(44)22-32(45)25-40(50)54-35(19-15-11-7-2)23-33(46)26-41(51)55-36(20-16-12-8-3)24-34(47)27-42(52)56-37(21-17-13-9-4)28-38(29-39(48)49)53-30(5)43/h31-38,44-47H,6-29H2,1-5H3,(H,48,49)
InChIKey
ZVVTTYZUVBRYKZ-UHFFFAOYSA-N
Compound name
3-acetyloxy-5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.5235 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.53078 293.7
[M+Na]+ 827.51272 294.4
[M-H]- 803.51622 296.5
[M+NH4]+ 822.55732 308.7
[M+K]+ 843.48666 302.1
[M+H-H2O]+ 787.52076 294.7
[M+HCOO]- 849.52170 264.2
[M+CH3COO]- 863.53735 288.2
[M+Na-2H]- 825.49817 275.8
[M]+ 804.52295 296.0
[M]- 804.52405 296.0
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

No patent data available for this compound.