CID 511014

1-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-5h-imidazo[5,4-e]1,3-diazepine-4,8-dione

Structural Information

Molecular Formula
C12H15N5O6
SMILES
CNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H15N5O6/c1-13-12-15-9(21)5-6(10(22)16-12)17(3-14-5)11-8(20)7(19)4(2-18)23-11/h3-4,7-8,11,18-20H,2H2,1H3,(H2,13,15,16,21,22)/t4-,7-,8-,11-/m1/s1
InChIKey
IFAGPALHNOZTOH-TZQXKBMNSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

325.10223 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10951 174.0
[M+Na]+ 348.09145 183.1
[M-H]- 324.09495 176.2
[M+NH4]+ 343.13605 183.0
[M+K]+ 364.06539 184.2
[M+H-H2O]+ 308.09949 164.5
[M+HCOO]- 370.10043 188.5
[M+CH3COO]- 384.11608 203.0
[M+Na-2H]- 346.07690 173.6
[M]+ 325.10168 172.8
[M]- 325.10278 172.8
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.