CID 3077673

1h-purine-2,6-dione, 3,7-dihydro-8-(bis(2-(acetyloxy)ethyl)amino)-1,3,7-trimethyl-

Structural Information

Molecular Formula

C₁₆H₂₃N₅O₆

SMILES

CC(=O)OCCN(CCOC(=O)C)C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C16H23N5O6/c1-10(22)26-8-6-21(7-9-27-11(2)23)15-17-13-12(18(15)3)14(24)20(5)16(25)19(13)4/h6-9H2,1-5H3

InChIKey

ZAFKCZSGQZIQED-UHFFFAOYSA-N

Compound name

2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 381.16483 Da
Monoisotopic Mass: -0.2
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]+	382.172106	184.8
[M+Na]+	404.154048	195.6
[M-H]-	380.157554	187.2
[M+NH4]+	399.198653	195.2
[M+K]+	420.127988	194.3
[M+H-H2O]+	364.162090	176.0
[M+HCOO]-	426.163031	205.0
[M+CH3COO]-	440.178681	226.1
[M+Na-2H]-	402.139496	184.9
[M]+	381.16428142	197.2
[M]-	381.16537858	197.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.