CID 443262

Firoin from rhodathermus marinus*

Structural Information

Molecular Formula
C9H16O9
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(CO)C(=O)O)O)O)O)O
InChI
InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4?,5-,6+,7+,9-/m1/s1
InChIKey
DDXCFDOPXBPUJC-WEDYNZIRSA-N
Compound name
3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

74
Patents

268.07944 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08672 154.1
[M+Na]+ 291.06866 158.1
[M-H]- 267.07216 150.0
[M+NH4]+ 286.11326 164.8
[M+K]+ 307.04260 158.5
[M+H-H2O]+ 251.07670 148.7
[M+HCOO]- 313.07764 164.0
[M+CH3COO]- 327.09329 185.0
[M+Na-2H]- 289.05411 152.9
[M]+ 268.07889 152.0
[M]- 268.07999 152.0
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.