CID 172502

Udp-n-acetylglucosamine-enolpyruvate

Structural Information

Molecular Formula
C20H29N3O19P2
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)OC(=C)C(=O)O
InChI
InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
InChIKey
BEGZZYPUNCJHKP-DBYWSUQTSA-N
Compound name
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]oxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

91
Patents

677.08704 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.09432 226.9
[M+Na]+ 700.07626 226.7
[M-H]- 676.07976 225.5
[M+NH4]+ 695.12086 226.5
[M+K]+ 716.05020 223.7
[M+H-H2O]+ 660.08430 214.8
[M+HCOO]- 722.08524 228.6
[M+CH3COO]- 736.10089 232.8
[M+Na-2H]- 698.06171 238.3
[M]+ 677.08649 222.0
[M]- 677.08759 222.0
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