PubChemLite - N-acetyl-n6,n6,o-tridemethylpuromycin (C21H25N7O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC2[C@H](OC([C@@H]2O)N3C=NC4=C(N=CN=C43)N)CO

InChI

InChI=1S/C21H25N7O6/c1-10(30)26-13(6-11-2-4-12(31)5-3-11)20(33)27-15-14(7-29)34-21(17(15)32)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,29,31-32H,6-7H2,1H3,(H,26,30)(H,27,33)(H2,22,23,24)/t13?,14-,15?,17-,21?/m1/s1

InChIKey

KMIFETQCXBGPDB-AYTAQOBQSA-N

Compound name

2-acetamido-N-[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide

Related CIDs

2D Structure

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]+	472.19393	205.5
[M+Na]+	494.17587	209.5
[M-H]-	470.17937	209.7
[M+NH4]+	489.22047	208.0
[M+K]+	510.14981	207.2
[M+H-H2O]+	454.18391	196.0
[M+HCOO]-	516.18485	218.9
[M+CH3COO]-	530.20050	238.2
[M+Na-2H]-	492.16132	203.3
[M]+	471.18610	205.6
[M]-	471.18720	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19393

205.5

[M+Na]+

494.17587

209.5

[M-H]-

470.17937

209.7

[M+NH4]+

489.22047

208.0

[M+K]+

510.14981

207.2

[M+H-H2O]+

454.18391

196.0

[M+HCOO]-

516.18485

218.9

[M+CH3COO]-

530.20050

238.2

[M+Na-2H]-

492.16132

203.3

[M]+

471.18610

205.6

[M]-

471.18720

205.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-acetyl-n6,n6,o-tridemethylpuromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe