CID 135484543

9-(2-methylidene-3-(phosphonomethoxy)propyl)guanine

Structural Information

Molecular Formula
C11H16N5O5P
SMILES
C=C(CCN1C=NC2=C1N=C(NC2=O)N)COCP(=O)(O)O
InChI
InChI=1S/C11H16N5O5P/c1-7(4-21-6-22(18,19)20)2-3-16-5-13-8-9(16)14-11(12)15-10(8)17/h5H,1-4,6H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKey
KCQPHHMIPYIKOA-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

329.0889 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09618 174.1
[M+Na]+ 352.07812 181.9
[M-H]- 328.08162 169.0
[M+NH4]+ 347.12272 183.2
[M+K]+ 368.05206 178.2
[M+H-H2O]+ 312.08616 163.9
[M+HCOO]- 374.08710 194.1
[M+CH3COO]- 388.10275 203.3
[M+Na-2H]- 350.06357 175.1
[M]+ 329.08835 175.8
[M]- 329.08945 175.8
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