CID 44123293

Udp-2-acetamido-2,6-dideoxy-beta-l-arabino-hex-4-ulose(2-)

Structural Information

Molecular Formula
C17H25N3O16P2
SMILES
C[C@H]1C(=O)[C@@H]([C@H]([C@H](O1)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/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1
InChIKey
XBILTLYIKDPORV-QEEJMIEASA-N
Compound name
[(2R,3R,4R,6S)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-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
2
Annotation Hits

3
References

5
Patents

589.071 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.07828 214.9
[M+Na]+ 612.06022 216.5
[M-H]- 588.06372 211.8
[M+NH4]+ 607.10482 214.6
[M+K]+ 628.03416 212.9
[M+H-H2O]+ 572.06826 203.3
[M+HCOO]- 634.06920 217.0
[M+CH3COO]- 648.08485 251.4
[M+Na-2H]- 610.04567 224.2
[M]+ 589.07045 208.9
[M]- 589.07155 208.9
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

patents stripe