CID 3036899

(2r,3r,4s,5r)-2-(2-amino-1,7-dimethyl-6-oxopurin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-olate

Structural Information

Molecular Formula
C12H18N5O5
SMILES
CN1C=[N+](C2=C1C(=O)N(C(=N2)N)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-20H,3H2,1-2H3,(H-,13,14,21)/p+1/t5-,7-,8-,11-/m1/s1
InChIKey
XLKMUFFEJLYWGD-IOSLPCCCSA-O
Compound name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dimethylpurin-9-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

312.1308 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13808 171.0
[M+Na]+ 335.12002 182.4
[M-H]- 311.12352 172.9
[M+NH4]+ 330.16462 181.8
[M+K]+ 351.09396 173.4
[M+H-H2O]+ 295.12806 166.6
[M+HCOO]- 357.12900 186.1
[M+CH3COO]- 371.14465 196.2
[M+Na-2H]- 333.10547 173.0
[M]+ 312.13025 172.1
[M]- 312.13135 172.1
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