CID 92772

Refchem:1077360

Structural Information

Molecular Formula
C18H32O5
SMILES
CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC
InChI
InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)
InChIKey
RKOUCPMGBBKLNK-UHFFFAOYSA-N
Compound name
5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-2,3,5-trihydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12538
References

85
Patents

328.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.232256 184.4
[M+Na]+ 351.214198 185.2
[M-H]- 327.217704 181.3
[M+NH4]+ 346.258803 197.0
[M+K]+ 367.188138 183.7
[M+H-H2O]+ 311.222240 179.1
[M+HCOO]- 373.223181 194.3
[M+CH3COO]- 387.238831 206.3
[M+Na-2H]- 349.199646 174.3
[M]+ 328.22443142 182.7
[M]- 328.22552858 182.7
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