CID 126961176

Udp-yelose

Structural Information

Molecular Formula
C20H29N3O19P2
SMILES
C[C@@H]1[C@@H]([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)O)O)NC(=O)CCC(=O)C(=O)O
InChI
InChI=1S/C20H29N3O19P2/c1-7-12(21-10(25)3-2-8(24)18(31)32)14(28)16(30)19(39-7)41-44(36,37)42-43(34,35)38-6-9-13(27)15(29)17(40-9)23-5-4-11(26)22-20(23)33/h4-5,7,9,12-17,19,27-30H,2-3,6H2,1H3,(H,21,25)(H,31,32)(H,34,35)(H,36,37)(H,22,26,33)/t7-,9-,12+,13-,14+,15-,16-,17-,19-/m1/s1
InChIKey
BEKACXKDEJMBLQ-VHPPXOPFSA-N
Compound name
5-[[(2R,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

677.08704 Da
Monoisotopic Mass

-6.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.