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 224.1
[M+Na]+ 672.08138 224.7
[M-H]- 648.08488 221.8
[M+NH4]+ 667.12598 223.7
[M+K]+ 688.05532 221.4
[M+H-H2O]+ 632.08942 212.4
[M+HCOO]- 694.09036 225.9
[M+CH3COO]- 708.10601 230.3
[M+Na-2H]- 670.06683 234.5
[M]+ 649.09161 218.3
[M]- 649.09271 218.3
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.