CID 3036899

1,7-dimethylguanosine

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 168.9
[M+Na]+ 335.12002 180.9
[M+NH4]+ 330.16462 173.2
[M+K]+ 351.09396 184.0
[M-H]- 311.12352 170.4
[M+Na-2H]- 333.10547 169.6
[M]+ 312.13025 170.8
[M]- 312.13135 170.8
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