CID 135508715

(1s,4s,5r-)-9-[4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-9h-guanine

Structural Information

Molecular Formula
C13H17N5O3
SMILES
C1[C@@H](C=C[C@@H]([C@@H]1CO)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C13H17N5O3/c14-13-16-11-10(12(21)17-13)15-6-18(11)9-2-1-7(4-19)8(3-9)5-20/h1-2,6-9,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8+,9-/m1/s1
InChIKey
VXHAFMSUUADNKB-HRDYMLBCSA-N
Compound name
2-amino-9-[(1S,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.13315 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14043 167.0
[M+Na]+ 314.12237 176.6
[M-H]- 290.12587 166.3
[M+NH4]+ 309.16697 177.8
[M+K]+ 330.09631 170.1
[M+H-H2O]+ 274.13041 158.2
[M+HCOO]- 336.13135 182.1
[M+CH3COO]- 350.14700 176.4
[M+Na-2H]- 312.10782 169.5
[M]+ 291.13260 164.5
[M]- 291.13370 164.5
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

No patent data available for this compound.