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 165.0
[M+Na]+ 323.11012 170.1
[M-H]- 299.11362 164.0
[M+NH4]+ 318.15472 181.5
[M+K]+ 339.08406 168.3
[M+H-H2O]+ 283.11816 161.4
[M+HCOO]- 345.11910 180.2
[M+CH3COO]- 359.13475 197.1
[M+Na-2H]- 321.09557 161.9
[M]+ 300.12035 165.9
[M]- 300.12145 165.9
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.