PubChemLite - N-acetyl-n6,o-didemethylpuromycin (C22H27N7O6)

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)NC)CO

InChI

InChI=1S/C22H27N7O6/c1-11(31)27-14(7-12-3-5-13(32)6-4-12)21(34)28-16-15(8-30)35-22(18(16)33)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,30,32-33H,7-8H2,1-2H3,(H,27,31)(H,28,34)(H,23,24,25)/t14?,15-,16?,18-,22?/m1/s1

InChIKey

SYBVJJYTHAJORG-VJYWYSEJSA-N

Compound name

2-acetamido-N-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]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]+	486.20955	209.3
[M+Na]+	508.19149	212.8
[M-H]-	484.19499	213.8
[M+NH4]+	503.23609	211.4
[M+K]+	524.16543	210.6
[M+H-H2O]+	468.19953	199.7
[M+HCOO]-	530.20047	223.0
[M+CH3COO]-	544.21612	241.3
[M+Na-2H]-	506.17694	207.7
[M]+	485.20172	210.6
[M]-	485.20282	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20955

209.3

[M+Na]+

508.19149

212.8

[M-H]-

484.19499

213.8

[M+NH4]+

503.23609

211.4

[M+K]+

524.16543

210.6

[M+H-H2O]+

468.19953

199.7

[M+HCOO]-

530.20047

223.0

[M+CH3COO]-

544.21612

241.3

[M+Na-2H]-

506.17694

207.7

[M]+

485.20172

210.6

[M]-

485.20282

210.6

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

N-acetyl-n6,o-didemethylpuromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe