CID 15047

Pseudouridine

Structural Information

Molecular Formula
C9H12N2O6
SMILES
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
InChIKey
PTJWIQPHWPFNBW-GBNDHIKLSA-N
Compound name
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1055
References

34886
Patents

244.06953 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07681 150.0
[M+Na]+ 267.05875 158.8
[M-H]- 243.06225 149.3
[M+NH4]+ 262.10335 162.1
[M+K]+ 283.03269 155.3
[M+H-H2O]+ 227.06679 143.6
[M+HCOO]- 289.06773 164.2
[M+CH3COO]- 303.08338 179.4
[M+Na-2H]- 265.04420 151.1
[M]+ 244.06898 147.0
[M]- 244.07008 147.0
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