CID 3061176

Ribocitrin sodium salt

Structural Information

Molecular Formula
C22H34O19
SMILES
C(CC(CC(=O)O)(C(=O)O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)O
InChI
InChI=1S/C22H34O19/c23-4-7-12(30)14(32)18(36-7)39-16-9(6-25)38-20(17(16)40-19-15(33)13(31)8(5-24)37-19)41-22(21(34)35,3-11(28)29)2-1-10(26)27/h7-9,12-20,23-25,30-33H,1-6H2,(H,26,27)(H,28,29)(H,34,35)/t7-,8-,9-,12-,13-,14-,15-,16-,17-,18-,19-,20-,22?/m1/s1
InChIKey
ZXHIKKXCIFRQKL-CLHZHDFYSA-N
Compound name
2-[(2R,3R,4R,5R)-3,4-bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]oxybutane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

602.16943 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.17671 228.2
[M+Na]+ 625.15865 230.4
[M+NH4]+ 620.20325 228.7
[M+K]+ 641.13259 232.3
[M-H]- 601.16215 221.7
[M+Na-2H]- 623.14410 236.9
[M]+ 602.16888 226.7
[M]- 602.16998 226.7
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.