CID 102203994

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

Structural Information

Molecular Formula
C32H58O11
SMILES
CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)OC(=O)C)O)O)O
InChI
InChI=1S/C32H58O11/c1-5-8-11-14-24(34)17-25(35)19-31(39)42-27(15-12-9-6-2)18-26(36)20-32(40)43-28(16-13-10-7-3)21-29(22-30(37)38)41-23(4)33/h24-29,34-36H,5-22H2,1-4H3,(H,37,38)
InChIKey
HCNZRMMEIFPGAJ-UHFFFAOYSA-N
Compound name
3-acetyloxy-5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.3979 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.40518 251.8
[M+Na]+ 641.38712 255.0
[M-H]- 617.39062 252.7
[M+NH4]+ 636.43172 262.6
[M+K]+ 657.36106 257.7
[M+H-H2O]+ 601.39516 253.3
[M+HCOO]- 663.39610 234.6
[M+CH3COO]- 677.41175 258.3
[M+Na-2H]- 639.37257 237.7
[M]+ 618.39735 250.7
[M]- 618.39845 250.7
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.