CID 15942728

Deprostil

Structural Information

Molecular Formula
C21H38O4
SMILES
CCCCCC(C)(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C21H38O4/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/h17-18,25H,3-16H2,1-2H3,(H,23,24)/t17-,18-,21?/m1/s1
InChIKey
JERCJPRNXXOPNI-FYQIFJIOSA-N
Compound name
7-[(1R,2S)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

278
Patents

354.277 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.284276 194.0
[M+Na]+ 377.266218 195.5
[M-H]- 353.269724 192.6
[M+NH4]+ 372.310823 207.4
[M+K]+ 393.240158 191.3
[M+H-H2O]+ 337.274260 188.0
[M+HCOO]- 399.275201 207.8
[M+CH3COO]- 413.290851 212.9
[M+Na-2H]- 375.251666 189.4
[M]+ 354.27645142 196.3
[M]- 354.27754858 196.3
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

patents stripe