CID 469759

1-[2,3-dideoxy-3-(2-methyl-4-nitroimidazol-1-yl)-.beta.-d-arabino-hexopyranosyl]thymine

Structural Information

Molecular Formula
C15H19N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@@H]([C@H](O2)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(22)10(6-21)27-12)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+/m1/s1
InChIKey
XMFREOCXGNFZOY-WFFHOREQSA-N
Compound name
1-[(2R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxan-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

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13573 186.4
[M+Na]+ 404.11767 193.7
[M-H]- 380.12117 189.6
[M+NH4]+ 399.16227 190.4
[M+K]+ 420.09161 185.5
[M+H-H2O]+ 364.12571 181.2
[M+HCOO]- 426.12665 199.3
[M+CH3COO]- 440.14230 207.2
[M+Na-2H]- 402.10312 187.7
[M]+ 381.12790 183.9
[M]- 381.12900 183.9
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.