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 227.6
[M+Na]+ 625.15865 226.1
[M-H]- 601.16215 226.5
[M+NH4]+ 620.20325 227.9
[M+K]+ 641.13259 236.7
[M+H-H2O]+ 585.16669 219.0
[M+HCOO]- 647.16763 229.7
[M+CH3COO]- 661.18328 233.8
[M+Na-2H]- 623.14410 239.8
[M]+ 602.16888 223.4
[M]- 602.16998 223.4
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.