CID 25200517

(-)threo-iso(homo)3citrate

Structural Information

Molecular Formula
C9H14O7
SMILES
C(CCC(=O)O)CC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)
InChIKey
NLOCBSDWTSPKMJ-UHFFFAOYSA-N
Compound name
1-hydroxyhexane-1,2,6-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

234.07396 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08124 150.0
[M+Na]+ 257.06318 153.5
[M-H]- 233.06668 144.1
[M+NH4]+ 252.10778 164.0
[M+K]+ 273.03712 153.3
[M+H-H2O]+ 217.07122 144.9
[M+HCOO]- 279.07216 163.9
[M+CH3COO]- 293.08781 182.8
[M+Na-2H]- 255.04863 147.3
[M]+ 234.07341 149.5
[M]- 234.07451 149.5
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

patents stripe