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
1
Annotation Hits

0
References

262
Patents

354.277 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.28428 194.0
[M+Na]+ 377.26622 195.5
[M-H]- 353.26972 192.6
[M+NH4]+ 372.31082 207.4
[M+K]+ 393.24016 191.3
[M+H-H2O]+ 337.27426 188.0
[M+HCOO]- 399.27520 207.8
[M+CH3COO]- 413.29085 212.9
[M+Na-2H]- 375.25167 189.4
[M]+ 354.27645 196.3
[M]- 354.27755 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