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

1
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

patents stripe