CID 5287841

1-beta-ribofuranosyl-1,3-diazepinone

Structural Information

Molecular Formula
C10H14N2O5
SMILES
C1=CNC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1
InChIKey
MEPCJRCEYSZBDO-FNCVBFRFSA-N
Compound name
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3-diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

242.09027 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.09755 150.7
[M+Na]+ 265.07949 155.7
[M-H]- 241.08299 151.8
[M+NH4]+ 260.12409 162.3
[M+K]+ 281.05343 157.8
[M+H-H2O]+ 225.08753 143.0
[M+HCOO]- 287.08847 163.9
[M+CH3COO]- 301.10412 183.3
[M+Na-2H]- 263.06494 151.2
[M]+ 242.08972 144.1
[M]- 242.09082 144.1
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