CID 14917396

2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1h-pyrrolo[1,2-c]purine-10,10-diol

Structural Information

Molecular Formula
C9H16N6O3
SMILES
C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)CO)N
InChI
InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)
InChIKey
VRRIYZJUSNMZMP-UHFFFAOYSA-N
Compound name
2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

274
Patents

256.1284 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13568 153.6
[M+Na]+ 279.11762 162.2
[M-H]- 255.12112 149.8
[M+NH4]+ 274.16222 171.0
[M+K]+ 295.09156 158.0
[M+H-H2O]+ 239.12566 147.8
[M+HCOO]- 301.12660 165.7
[M+CH3COO]- 315.14225 162.9
[M+Na-2H]- 277.10307 156.9
[M]+ 256.12785 147.3
[M]- 256.12895 147.3
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

patents stripe