PubChemLite - O-demethylpuromycin(1+) (C21H27N7O5)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O

InChI

InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1

InChIKey

NVZJDPXVSWFFJJ-YXDKPKCJSA-N

Compound name

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-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]+	458.21465	204.6
[M+Na]+	480.19659	209.1
[M-H]-	456.20009	210.0
[M+NH4]+	475.24119	208.5
[M+K]+	496.17053	207.1
[M+H-H2O]+	440.20463	194.9
[M+HCOO]-	502.20557	219.2
[M+CH3COO]-	516.22122	238.7
[M+Na-2H]-	478.18204	202.4
[M]+	457.20682	205.9
[M]-	457.20792	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.21465

204.6

[M+Na]+

480.19659

209.1

[M-H]-

456.20009

210.0

[M+NH4]+

475.24119

208.5

[M+K]+

496.17053

207.1

[M+H-H2O]+

440.20463

194.9

[M+HCOO]-

502.20557

219.2

[M+CH3COO]-

516.22122

238.7

[M+Na-2H]-

478.18204

202.4

[M]+

457.20682

205.9

[M]-

457.20792

205.9

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

O-demethylpuromycin(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe