CID 22833524

Siax

Structural Information

Molecular Formula
C9H16O9
SMILES
C([C@@H]([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C9H16O9/c10-2-5(13)7(15)8(16)6(14)3(11)1-4(12)9(17)18/h3,5-8,10-11,13-16H,1-2H2,(H,17,18)/t3-,5-,6+,7+,8+/m0/s1
InChIKey
FQHUAUMYHAJTDH-IMSDGWMTSA-N
Compound name
(4S,5R,6R,7R,8S)-4,5,6,7,8,9-hexahydroxy-2-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

65
References

49
Patents

268.07944 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08672 156.5
[M+Na]+ 291.06866 157.5
[M-H]- 267.07216 146.4
[M+NH4]+ 286.11326 166.6
[M+K]+ 307.04260 158.4
[M+H-H2O]+ 251.07670 151.3
[M+HCOO]- 313.07764 164.1
[M+CH3COO]- 327.09329 184.6
[M+Na-2H]- 289.05411 149.9
[M]+ 268.07889 152.7
[M]- 268.07999 152.7
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