CID 448003

3'-1-carboxy-1-phosphonooxy-ethoxy-uridine-diphosphate-n-acetylglucosamine

Structural Information

Molecular Formula
C20H32N3O23P3
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)O)O[C@](C)(C(=O)O)OP(=O)(O)O
InChI
InChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1
InChIKey
NLBIPGBVVPCESQ-BVDGEXFOSA-N
Compound name
(2S)-2-[(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]oxy-2-phosphonooxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

775.06396 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.07124 235.0
[M+Na]+ 798.05318 235.6
[M-H]- 774.05668 236.0
[M+NH4]+ 793.09778 234.9
[M+K]+ 814.02712 231.9
[M+H-H2O]+ 758.06122 224.1
[M+HCOO]- 820.06216 236.9
[M+CH3COO]- 834.07781 240.9
[M+Na-2H]- 796.03863 245.5
[M]+ 775.06341 222.3
[M]- 775.06451 222.3
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

No patent data available for this compound.