PubChemLite - Puromycin (C22H29N7O5)

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)OC)N)O

InChI

InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1

InChIKey

RXWNCPJZOCPEPQ-NVWDDTSBSA-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-methoxyphenyl)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]+	472.23030	209.1
[M+Na]+	494.21224	213.6
[M-H]-	470.21574	215.5
[M+NH4]+	489.25684	213.0
[M+K]+	510.18618	211.9
[M+H-H2O]+	454.22028	198.9
[M+HCOO]-	516.22122	224.7
[M+CH3COO]-	530.23687	243.3
[M+Na-2H]-	492.19769	206.7
[M]+	471.22247	212.3
[M]-	471.22357	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.23030

209.1

[M+Na]+

494.21224

213.6

[M-H]-

470.21574

215.5

[M+NH4]+

489.25684

213.0

[M+K]+

510.18618

211.9

[M+H-H2O]+

454.22028

198.9

[M+HCOO]-

516.22122

224.7

[M+CH3COO]-

530.23687

243.3

[M+Na-2H]-

492.19769

206.7

[M]+

471.22247

212.3

[M]-

471.22357

212.3

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

Puromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe