CID 469760

1-[(2r,4s,5s)-5-(1,2-dihydroxyethyl)-4-(2-methyl-4-nitro-imidazol-1-yl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C15H19N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C(CO)O)N3C=C(N=C3C)[N+](=O)[O-]
InChI
InChI=1S/C15H19N5O7/c1-7-4-19(15(24)17-14(7)23)12-3-9(13(27-12)10(22)6-21)18-5-11(20(25)26)16-8(18)2/h4-5,9-10,12-13,21-22H,3,6H2,1-2H3,(H,17,23,24)/t9-,10?,12+,13-/m0/s1
InChIKey
WEBYMDBHVHAZNX-DUHZLVNYSA-N
Compound name
1-[(2R,4S,5S)-5-(1,2-dihydroxyethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.12845 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13573 183.5
[M+Na]+ 404.11767 190.1
[M-H]- 380.12117 187.3
[M+NH4]+ 399.16227 189.2
[M+K]+ 420.09161 183.0
[M+H-H2O]+ 364.12571 179.5
[M+HCOO]- 426.12665 197.8
[M+CH3COO]- 440.14230 206.0
[M+Na-2H]- 402.10312 183.3
[M]+ 381.12790 182.1
[M]- 381.12900 182.1
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.