PubChemLite - 2-acetamido-n-[(2s,4r)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide (C24H31N7O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC(CC1=CC=C(C=C1)OC)C(=O)NC2[C@H](OC([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO

InChI

InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16?,17-,18?,20-,24?/m1/s1

InChIKey

LADKVYSQIGJMFP-CKHJIVCFSA-N

Compound name

2-acetamido-N-[(2S,4R)-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]+	514.24088	218.5
[M+Na]+	536.22282	221.6
[M-H]-	512.22632	225.2
[M+NH4]+	531.26742	220.6
[M+K]+	552.19676	221.0
[M+H-H2O]+	496.23086	208.3
[M+HCOO]-	558.23180	233.4
[M+CH3COO]-	572.24745	251.3
[M+Na-2H]-	534.20827	215.5
[M]+	513.23305	223.2
[M]-	513.23415	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.24088

218.5

[M+Na]+

536.22282

221.6

[M-H]-

512.22632

225.2

[M+NH4]+

531.26742

220.6

[M+K]+

552.19676

221.0

[M+H-H2O]+

496.23086

208.3

[M+HCOO]-

558.23180

233.4

[M+CH3COO]-

572.24745

251.3

[M+Na-2H]-

534.20827

215.5

[M]+

513.23305

223.2

[M]-

513.23415

223.2

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

2-acetamido-n-[(2s,4r)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe