CID 511015

1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-dimethylamino-1h,5h-1,3,5,7-tetraaza-azulene-4,8-dione

Structural Information

Molecular Formula
C13H17N5O6
SMILES
CN(C)C1=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/c1-17(2)13-15-10(22)6-7(11(23)16-13)18(4-14-6)12-9(21)8(20)5(3-19)24-12/h4-5,8-9,12,19-21H,3H2,1-2H3,(H,15,16,22,23)/t5-,8-,9-,12-/m1/s1
InChIKey
ARDBHHLYICFOJJ-JJNLEZRASA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(dimethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.1179 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12518 176.7
[M+Na]+ 362.10712 185.6
[M-H]- 338.11062 180.2
[M+NH4]+ 357.15172 185.8
[M+K]+ 378.08106 187.8
[M+H-H2O]+ 322.11516 167.3
[M+HCOO]- 384.11610 191.5
[M+CH3COO]- 398.13175 208.5
[M+Na-2H]- 360.09257 175.4
[M]+ 339.11735 177.0
[M]- 339.11845 177.0
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.