CID 172879888

Chebi:143818

Structural Information

Molecular Formula
C23H40NO22P
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H]([C@@H]([C@H]([C@H]([C@H]3OP(=O)(O)OC[C@@H](CO)OC=O)OC=O)O)O)O)CO)O)O)O)O
InChI
InChI=1S/C23H40NO22P/c24-10-12(31)18(44-23-17(36)13(32)11(30)8(2-26)42-23)9(3-27)43-22(10)45-20-16(35)14(33)15(34)19(40-6-29)21(20)46-47(37,38)41-4-7(1-25)39-5-28/h5-23,25-27,30-36H,1-4,24H2,(H,37,38)/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-,21-,22-,23-/m1/s1
InChIKey
PNZWAYYTJVXMIK-YCOYIXOPSA-N
Compound name
[(1R,2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxycyclohexyl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.178 Da
Monoisotopic Mass

-10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.18528 238.8
[M+Na]+ 736.16722 237.2
[M-H]- 712.17072 234.7
[M+NH4]+ 731.21182 237.7
[M+K]+ 752.14116 236.3
[M+H-H2O]+ 696.17526 231.0
[M+HCOO]- 758.17620 239.6
[M+CH3COO]- 772.19185 243.7
[M+Na-2H]- 734.15267 262.4
[M]+ 713.17745 229.6
[M]- 713.17855 229.6
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.