CID 90657189

4-o-acetyl-udp-n-acetylglucosamine

Structural Information

Molecular Formula
C19H29N3O18P2
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)CO)OC(=O)C)O
InChI
InChI=1S/C19H29N3O18P2/c1-7(24)20-12-14(28)16(36-8(2)25)9(5-23)38-18(12)39-42(33,34)40-41(31,32)35-6-10-13(27)15(29)17(37-10)22-4-3-11(26)21-19(22)30/h3-4,9-10,12-18,23,27-29H,5-6H2,1-2H3,(H,20,24)(H,31,32)(H,33,34)(H,21,26,30)/t9-,10-,12-,13-,14-,15-,16-,17-,18-/m1/s1
InChIKey
HUKFELOODZKUKI-FOLUKEIKSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

649.09216 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.09944 222.9
[M+Na]+ 672.08138 226.2
[M+NH4]+ 667.12598 224.2
[M+K]+ 688.05532 227.5
[M-H]- 648.08488 217.5
[M+Na-2H]- 670.06683 233.3
[M]+ 649.09161 222.1
[M]- 649.09271 222.1
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.