CID 11954376

Doxaprost

Structural Information

Molecular Formula
C21H36O4
SMILES
CCCCC[C@@](C)(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C21H36O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14+/t17-,18-,21+/m1/s1
InChIKey
KTEHTTNELUAQFC-AHRHGKHWSA-N
Compound name
7-[(1R,2R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

352.26135 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.268626 192.8
[M+Na]+ 375.250568 194.7
[M-H]- 351.254074 191.5
[M+NH4]+ 370.295173 206.3
[M+K]+ 391.224508 189.9
[M+H-H2O]+ 335.258610 187.0
[M+HCOO]- 397.259551 206.9
[M+CH3COO]- 411.275201 211.5
[M+Na-2H]- 373.236016 188.3
[M]+ 352.26080142 194.3
[M]- 352.26189858 194.3
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

patents stripe