CID 118713849

Chembl3331566

Structural Information

Molecular Formula
C25H38O8
SMILES
CCC(=O)CC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H38O8/c1-5-19(28)12-13-20(32-17(2)26)14-15-22-21(23(29)16-24(22)33-18(3)27)10-8-6-7-9-11-25(30)31-4/h6,8,14-15,20-24,29H,5,7,9-13,16H2,1-4H3/b8-6-,15-14+/t20-,21+,22+,23-,24+/m0/s1
InChIKey
RIGNIEQLKLSKOL-RLOFWGIPSA-N
Compound name
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxy-6-oxooct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.25668 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.26396 214.1
[M+Na]+ 489.24590 214.8
[M-H]- 465.24940 216.3
[M+NH4]+ 484.29050 226.0
[M+K]+ 505.21984 212.7
[M+H-H2O]+ 449.25394 207.7
[M+HCOO]- 511.25488 225.7
[M+CH3COO]- 525.27053 233.4
[M+Na-2H]- 487.23135 203.1
[M]+ 466.25613 216.0
[M]- 466.25723 216.0
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.