CID 135415587

Pentylguanine

Structural Information

Molecular Formula

C₁₀H₁₅N₅O

SMILES

CCCCCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C10H15N5O/c1-2-3-4-5-15-6-12-7-8(15)13-10(11)14-9(7)16/h6H,2-5H2,1H3,(H3,11,13,14,16)

InChIKey

PWNHFVHIQRRRCZ-UHFFFAOYSA-N

Compound name

2-amino-9-pentyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 23
Patents: 221.12766 Da
Monoisotopic Mass: 0.6
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]+	222.13494	149.7
[M+Na]+	244.11688	160.9
[M-H]-	220.12038	148.2
[M+NH4]+	239.16148	165.1
[M+K]+	260.09082	155.8
[M+H-H2O]+	204.12492	141.3
[M+HCOO]-	266.12586	170.0
[M+CH3COO]-	280.14151	189.2
[M+Na-2H]-	242.10233	155.6
[M]+	221.12711	151.4
[M]-	221.12821	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe