CID 135434131

9-{[((phosphono)methyl)-aziridn-1-yl]methyl}guanine

Structural Information

Molecular Formula
C9H13N6O4P
SMILES
C1C(N1CP(=O)(O)O)CN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H13N6O4P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5-2-15(5)4-20(17,18)19/h3,5H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)
InChIKey
HDHFNDLYRSNPDT-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]aziridin-1-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.07358 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08086 179.5
[M+Na]+ 323.06280 191.2
[M-H]- 299.06630 177.4
[M+NH4]+ 318.10740 184.4
[M+K]+ 339.03674 183.4
[M+H-H2O]+ 283.07084 169.8
[M+HCOO]- 345.07178 199.3
[M+CH3COO]- 359.08743 200.6
[M+Na-2H]- 321.04825 180.3
[M]+ 300.07303 182.1
[M]- 300.07413 182.1
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.