CID 45782747

Chebi:181856

Structural Information

Molecular Formula
C30H56O10
SMILES
CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)O)O)O)O
InChI
InChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-23(32)20-29(37)40-27(15-12-9-6-3)18-25(34)21-30(38)39-26(14-11-8-5-2)17-24(33)19-28(35)36/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)
InChIKey
RZQNQMRSGMXXMH-UHFFFAOYSA-N
Compound name
5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

576.3873 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.39458 242.0
[M+Na]+ 599.37652 244.0
[M-H]- 575.38002 240.5
[M+NH4]+ 594.42112 248.0
[M+K]+ 615.35046 246.0
[M+H-H2O]+ 559.38456 241.9
[M+HCOO]- 621.38550 225.6
[M+CH3COO]- 635.40115 249.5
[M+Na-2H]- 597.36197 227.3
[M]+ 576.38675 238.8
[M]- 576.38785 238.8
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