CID 22792964

Ribavirin 5'-benzoyl

Structural Information

Molecular Formula
C15H16N4O6
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC(=N3)C(=O)N)O)O
InChI
InChI=1S/C15H16N4O6/c16-12(22)13-17-7-19(18-13)14-11(21)10(20)9(25-14)6-24-15(23)8-4-2-1-3-5-8/h1-5,7,9-11,14,20-21H,6H2,(H2,16,22)/t9-,10-,11-,14-/m1/s1
InChIKey
DFCVOGPUXOBQKK-ZHSDAYTOSA-N
Compound name
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.107 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11428 175.4
[M+Na]+ 371.09622 181.2
[M-H]- 347.09972 180.2
[M+NH4]+ 366.14082 184.2
[M+K]+ 387.07016 179.8
[M+H-H2O]+ 331.10426 166.7
[M+HCOO]- 393.10520 191.6
[M+CH3COO]- 407.12085 207.5
[M+Na-2H]- 369.08167 173.0
[M]+ 348.10645 175.4
[M]- 348.10755 175.4
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