CID 46173735

Udp-n-acetyl-6-(alpha-d-galactose-1-phosphonato)-alpha-d-glucosamine(3-)

Structural Information

Molecular Formula
C23H38N3O25P3
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1
InChIKey
PQKQKKAIMXCPIL-ABYJQTRASA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxymethyl]oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.1007 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.10798 257.2
[M+Na]+ 872.08992 257.0
[M-H]- 848.09342 257.8
[M+NH4]+ 867.13452 256.9
[M+K]+ 888.06386 255.9
[M+H-H2O]+ 832.09796 249.8
[M+HCOO]- 894.09890 258.4
[M+CH3COO]- 908.11455 261.9
[M+Na-2H]- 870.07537 270.1
[M]+ 849.10015 243.0
[M]- 849.10125 243.0
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.