CID 511016

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

Structural Information

Molecular Formula
C13H17N5O6
SMILES
CCNC1=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/C13H17N5O6/c1-2-14-13-16-10(22)6-7(11(23)17-13)18(4-15-6)12-9(21)8(20)5(3-19)24-12/h4-5,8-9,12,19-21H,2-3H2,1H3,(H2,14,16,17,22,23)/t5-,8-,9-,12-/m1/s1
InChIKey
XBGOQXWAVVFPQJ-JJNLEZRASA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(ethylamino)-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

339.1179 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12518 178.1
[M+Na]+ 362.10712 186.7
[M-H]- 338.11062 180.2
[M+NH4]+ 357.15172 186.6
[M+K]+ 378.08106 187.7
[M+H-H2O]+ 322.11516 168.5
[M+HCOO]- 384.11610 192.3
[M+CH3COO]- 398.13175 205.7
[M+Na-2H]- 360.09257 177.2
[M]+ 339.11735 177.2
[M]- 339.11845 177.2
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.