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]+ 387.23772 190.9
[M+Na]+ 409.21966 190.4
[M-H]- 385.22316 189.4
[M+NH4]+ 404.26426 196.1
[M+K]+ 425.19360 190.7
[M+H-H2O]+ 369.22770 188.1
[M+HCOO]- 431.22864 199.1
[M+CH3COO]- 445.24429 206.1
[M+Na-2H]- 407.20511 185.0
[M]+ 386.22989 182.2
[M]- 386.23099 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.