CID 103739

53109-18-5

Structural Information

Molecular Formula
C18H30O4
SMILES
CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC
InChI
InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)
InChIKey
MQETZQLZTJUQHR-UHFFFAOYSA-N
Compound name
5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-5-hydroxy-3-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

310.21442 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 179.7
[M+Na]+ 333.203638 182.2
[M-H]- 309.207144 179.4
[M+NH4]+ 328.248243 194.6
[M+K]+ 349.177578 180.2
[M+H-H2O]+ 293.211680 174.1
[M+HCOO]- 355.212621 193.7
[M+CH3COO]- 369.228271 206.9
[M+Na-2H]- 331.189086 171.7
[M]+ 310.21387142 180.3
[M]- 310.21496858 180.3
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