CID 476078

Gs 8370

Structural Information

Molecular Formula

C₁₁H₁₇N₆O₄P

SMILES

C=CCNC1=C2C(=NC(=N1)N)N(C=N2)CCOCP(=O)(O)O

InChI

InChI=1S/C11H17N6O4P/c1-2-3-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-21-7-22(18,19)20/h2,6H,1,3-5,7H2,(H2,18,19,20)(H3,12,13,15,16)

InChIKey

PYZAHYOBFDEFSC-UHFFFAOYSA-N

Compound name

2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 12
Patents: 328.1049 Da
Monoisotopic Mass: -1.3
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]+	329.11218	174.0
[M+Na]+	351.09412	181.5
[M-H]-	327.09762	170.0
[M+NH4]+	346.13872	183.7
[M+K]+	367.06806	178.0
[M+H-H2O]+	311.10216	163.0
[M+HCOO]-	373.10310	197.1
[M+CH3COO]-	387.11875	208.4
[M+Na-2H]-	349.07957	177.1
[M]+	328.10435	176.6
[M]-	328.10545	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe