CID 56941511

Unag-3p

Structural Information

Molecular Formula
C17H28N3O20P3
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)OP(=O)(O)O
InChI
InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
OGVYJNPFVHQJJS-CFRASDGPSA-N
Compound name
[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-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

1
References

1
Patents

687.0479 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.05518 224.5
[M+Na]+ 710.03712 225.8
[M-H]- 686.04062 223.5
[M+NH4]+ 705.08172 224.2
[M+K]+ 726.01106 222.8
[M+H-H2O]+ 670.04516 213.7
[M+HCOO]- 732.04610 226.5
[M+CH3COO]- 746.06175 230.8
[M+Na-2H]- 708.02257 233.1
[M]+ 687.04735 212.4
[M]- 687.04845 212.4
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