CID 481078

1,n2-ethenoguanosine

Structural Information

Molecular Formula
C12H13N5O5
SMILES
C1=CN2C(=O)C3=C(NC2=N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C12H13N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9(17)15-12-13-1-2-16(12)10(6)21/h1-2,4-5,7-8,11,18-20H,3H2,(H,13,15)/t5-,7-,8-,11-/m1/s1
InChIKey
KWHCYYFJRRSHQF-IOSLPCCCSA-N
Compound name
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

307.09167 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09895 165.2
[M+Na]+ 330.08089 177.5
[M-H]- 306.08439 166.3
[M+NH4]+ 325.12549 177.3
[M+K]+ 346.05483 173.7
[M+H-H2O]+ 290.08893 158.9
[M+HCOO]- 352.08987 179.5
[M+CH3COO]- 366.10552 176.0
[M+Na-2H]- 328.06634 165.3
[M]+ 307.09112 168.7
[M]- 307.09222 168.7
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