CID 42607301

15r-pge2 methyl ester, 15-acetate

Structural Information

Molecular Formula
C23H36O6
SMILES
CCCCC[C@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O)OC(=O)C
InChI
InChI=1S/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19-,20-,22-/m1/s1
InChIKey
IDRDPQADACSXNY-ZQGVEFHQSA-N
Compound name
methyl (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2512 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.25848 203.4
[M+Na]+ 431.24042 205.4
[M-H]- 407.24392 203.5
[M+NH4]+ 426.28502 215.2
[M+K]+ 447.21436 201.7
[M+H-H2O]+ 391.24846 196.9
[M+HCOO]- 453.24940 218.7
[M+CH3COO]- 467.26505 223.0
[M+Na-2H]- 429.22587 194.8
[M]+ 408.25065 208.4
[M]- 408.25175 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.