CID 24832027

Octane-1,3,5,7-tetracarboxylic acid

Structural Information

Molecular Formula
C12H18O8
SMILES
C[C@@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
InChIKey
UEYGDIASMOPQFG-XLPZGREQSA-N
Compound name
(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.10016 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10744 163.1
[M+Na]+ 313.08938 165.1
[M-H]- 289.09288 156.9
[M+NH4]+ 308.13398 173.1
[M+K]+ 329.06332 165.6
[M+H-H2O]+ 273.09742 157.7
[M+HCOO]- 335.09836 166.8
[M+CH3COO]- 349.11401 195.3
[M+Na-2H]- 311.07483 156.9
[M]+ 290.09961 163.3
[M]- 290.10071 163.3
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