CID 5270769

Lb80354

Structural Information

Molecular Formula

C₁₁H₁₆N₅O₄P

SMILES

CC1=C2C(=NC(=N1)N)N(C=N2)CC3(CC3)OCP(=O)(O)O

InChI

InChI=1S/C11H16N5O4P/c1-7-8-9(15-10(12)14-7)16(5-13-8)4-11(2-3-11)20-6-21(17,18)19/h5H,2-4,6H2,1H3,(H2,12,14,15)(H2,17,18,19)

InChIKey

WAVXBPQEVHGKPB-UHFFFAOYSA-N

Compound name

[1-[(2-amino-6-methylpurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 313.094 Da
Monoisotopic Mass: -1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.10128	179.4
[M+Na]+	336.08322	190.5
[M-H]-	312.08672	179.5
[M+NH4]+	331.12782	187.5
[M+K]+	352.05716	185.2
[M+H-H2O]+	296.09126	170.3
[M+HCOO]-	358.09220	201.1
[M+CH3COO]-	372.10785	204.3
[M+Na-2H]-	334.06867	182.3
[M]+	313.09345	185.0
[M]-	313.09455	185.0

Literature stripe

literature stripe

Patent stripe

patents stripe