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 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

No literature data available for this compound.

Patent stripe

patents stripe