CID 91826598

(7r)-6-deoxy-d-manno-oct-7-ulosuronate

Structural Information

Molecular Formula
C8H12O8
SMILES
C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](C=O)O)O)O
InChI
InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1
InChIKey
RSSDMTJWCNYGHQ-HXUQBWEZSA-N
Compound name
(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

236.05322 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06050 145.5
[M+Na]+ 259.04244 151.1
[M-H]- 235.04594 143.0
[M+NH4]+ 254.08704 160.1
[M+K]+ 275.01638 151.4
[M+H-H2O]+ 219.05048 141.8
[M+HCOO]- 281.05142 157.3
[M+CH3COO]- 295.06707 178.8
[M+Na-2H]- 257.02789 147.4
[M]+ 236.05267 142.8
[M]- 236.05377 142.8
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.