CID 44150960

73545-14-9

Structural Information

Molecular Formula
C14H20O7
SMILES
CCCCCCC1C(=O)C(CC1(C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C14H20O7/c1-2-3-4-5-6-9-10(15)8(11(16)17)7-14(9,12(18)19)13(20)21/h8-9H,2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKey
UNYHQIUQNUYVSY-UHFFFAOYSA-N
Compound name
5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1209 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12818 168.2
[M+Na]+ 323.11012 172.4
[M+NH4]+ 318.15472 171.8
[M+K]+ 339.08406 171.7
[M-H]- 299.11362 163.1
[M+Na-2H]- 321.09557 166.5
[M]+ 300.12035 166.6
[M]- 300.12145 166.6
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

No patent data available for this compound.