CID 18666944

Chebi:231439

Structural Information

Molecular Formula
C7H12O8
SMILES
C([C@H]([C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C7H12O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-5,8-12H,1H2,(H,14,15)/t2-,3-,4+,5+/m1/s1
InChIKey
NGECPFWYOSEXMF-MBMOQRBOSA-N
Compound name
(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

224.05322 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06050 145.5
[M+Na]+ 247.04244 148.2
[M-H]- 223.04594 137.1
[M+NH4]+ 242.08704 158.3
[M+K]+ 263.01638 148.8
[M+H-H2O]+ 207.05048 140.7
[M+HCOO]- 269.05142 156.0
[M+CH3COO]- 283.06707 177.1
[M+Na-2H]- 245.02789 141.5
[M]+ 224.05267 142.0
[M]- 224.05377 142.0
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