CID 164629066

Chembl4875164

Structural Information

Molecular Formula
C20H34O7
SMILES
C[C@H](CCCCCCCCC[C@@H]([C@H]1CCC(=O)O1)OC(=O)CCC(=O)O)O
InChI
InChI=1S/C20H34O7/c1-15(21)9-7-5-3-2-4-6-8-10-16(17-11-13-19(24)27-17)26-20(25)14-12-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)/t15-,16+,17-/m1/s1
InChIKey
HIXALGDEGOEFOJ-IXDOHACOSA-N
Compound name
4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-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 198.1
[M+Na]+ 409.21966 197.9
[M-H]- 385.22316 197.1
[M+NH4]+ 404.26426 207.9
[M+K]+ 425.19360 197.2
[M+H-H2O]+ 369.22770 191.3
[M+HCOO]- 431.22864 210.8
[M+CH3COO]- 445.24429 216.0
[M+Na-2H]- 407.20511 191.5
[M]+ 386.22989 202.3
[M]- 386.23099 202.3
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.