CID 490391

Schembl6712690

Structural Information

Molecular Formula
C11H15N7O4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=NC(=N)N=C2N)N
InChI
InChI=1S/C11H15N7O4/c12-8-4-5(9(13)17-11(14)16-8)18(2-15-4)10-7(21)6(20)3(1-19)22-10/h2-3,6-7,10,19-21H,1H2,(H5,12,13,14,16,17)/t3-,6-,7-,10-/m1/s1
InChIKey
VPZHXCXRDWSPGK-KAFVXXCXSA-N
Compound name
(2R,3R,4S,5R)-2-(4,8-diamino-6-iminoimidazo[4,5-e][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

309.11856 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12584 174.2
[M+Na]+ 332.10778 182.8
[M-H]- 308.11128 177.2
[M+NH4]+ 327.15238 183.7
[M+K]+ 348.08172 184.1
[M+H-H2O]+ 292.11582 163.4
[M+HCOO]- 354.11676 190.8
[M+CH3COO]- 368.13241 183.2
[M+Na-2H]- 330.09323 173.8
[M]+ 309.11801 169.5
[M]- 309.11911 169.5
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