CID 135499550

9-(4-dihydroxyborylbutyl)guanine

Structural Information

Molecular Formula
C9H14BN5O3
SMILES
B(CCCCN1C=NC2=C1N=C(NC2=O)N)(O)O
InChI
InChI=1S/C9H14BN5O3/c11-9-13-7-6(8(16)14-9)12-5-15(7)4-2-1-3-10(17)18/h5,17-18H,1-4H2,(H3,11,13,14,16)
InChIKey
WQUBCKBQNIDMMK-UHFFFAOYSA-N
Compound name
4-(2-amino-6-oxo-1H-purin-9-yl)butylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

251.11897 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12625 153.9
[M+Na]+ 274.10819 163.6
[M-H]- 250.11169 150.0
[M+NH4]+ 269.15279 166.4
[M+K]+ 290.08213 158.8
[M+H-H2O]+ 234.11623 146.0
[M+HCOO]- 296.11717 170.7
[M+CH3COO]- 310.13282 189.4
[M+Na-2H]- 272.09364 158.1
[M]+ 251.11842 154.1
[M]- 251.11952 154.1
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