CID 366544

Nsc635165

Structural Information

Molecular Formula
C12H16N4O6
SMILES
CN1C(=O)CNC(=O)C2=C1N(C=N2)C3C(C(C(O3)CO)O)O
InChI
InChI=1S/C12H16N4O6/c1-15-6(18)2-13-10(21)7-11(15)16(4-14-7)12-9(20)8(19)5(3-17)22-12/h4-5,8-9,12,17,19-20H,2-3H2,1H3,(H,13,21)
InChIKey
SOPUDFSDBQAAQP-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.107 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11428 171.6
[M+Na]+ 335.09622 178.8
[M-H]- 311.09972 172.4
[M+NH4]+ 330.14082 181.0
[M+K]+ 351.07016 179.7
[M+H-H2O]+ 295.10426 162.7
[M+HCOO]- 357.10520 181.1
[M+CH3COO]- 371.12085 198.8
[M+Na-2H]- 333.08167 168.0
[M]+ 312.10645 167.1
[M]- 312.10755 167.1
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.