CID 145998867

Methyl (2r,3s,5s)-2-acetyl-5-hydroxy-5-[(7z,9e)-11-hydroxyhexadeca-7,9-dienyl]tetrahydrofuran-3-carboxylate

Structural Information

Molecular Formula
C24H40O6
SMILES
CCCCCC(/C=C/C=C\CCCCCC[C@]1(C[C@@H]([C@@H](O1)C(=O)C)C(=O)OC)O)O
InChI
InChI=1S/C24H40O6/c1-4-5-12-15-20(26)16-13-10-8-6-7-9-11-14-17-24(28)18-21(23(27)29-3)22(30-24)19(2)25/h8,10,13,16,20-22,26,28H,4-7,9,11-12,14-15,17-18H2,1-3H3/b10-8-,16-13+/t20?,21-,22-,24-/m0/s1
InChIKey
ANGANEJSZFFESA-OELCRPTGSA-N
Compound name
methyl (2R,3S,5S)-2-acetyl-5-hydroxy-5-[(7Z,9E)-11-hydroxyhexadeca-7,9-dienyl]oxolane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.2825 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 209.3
[M+Na]+ 447.27172 210.2
[M-H]- 423.27522 208.3
[M+NH4]+ 442.31632 220.3
[M+K]+ 463.24566 207.2
[M+H-H2O]+ 407.27976 203.9
[M+HCOO]- 469.28070 221.7
[M+CH3COO]- 483.29635 223.5
[M+Na-2H]- 445.25717 202.9
[M]+ 424.28195 214.2
[M]- 424.28305 214.2
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.