CID 164625411

Chembl4862072

Structural Information

Molecular Formula
C20H34O7
SMILES
C[C@@H]1CCCCCCCCC[C@@H]([C@@H](CCC(=O)O1)O)OC(=O)CCC(=O)O
InChI
InChI=1S/C20H34O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1
InChIKey
GUYSGRRZEXJUDH-ZACQAIPSSA-N
Compound name
4-[[(5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-oxacyclohexadec-6-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.23044 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.237716 190.9
[M+Na]+ 409.219658 190.4
[M-H]- 385.223164 189.4
[M+NH4]+ 404.264263 196.1
[M+K]+ 425.193598 190.7
[M+H-H2O]+ 369.227700 188.1
[M+HCOO]- 431.228641 199.1
[M+CH3COO]- 445.244291 206.1
[M+Na-2H]- 407.205106 185.0
[M]+ 386.22989142 182.2
[M]- 386.23098858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.