CID 194791

Udp-3-hmaglc

Structural Information

Molecular Formula
C31H53N3O19P2
SMILES
CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
InChI
InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKey
TZSJGZGYQDNRRX-MPLCHSTDSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

63
Patents

833.27484 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.28212 263.1
[M+Na]+ 856.26406 263.3
[M-H]- 832.26756 261.7
[M+NH4]+ 851.30866 262.6
[M+K]+ 872.23800 258.5
[M+H-H2O]+ 816.27210 250.1
[M+HCOO]- 878.27304 263.9
[M+CH3COO]- 892.28869 267.3
[M+Na-2H]- 854.24951 275.6
[M]+ 833.27429 258.4
[M]- 833.27539 258.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe