PubChemLite - Achn-975 (C20H23N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]2C[C@H]2CO)N

InChI

InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1

InChIKey

GOCUUDXEOKIQRU-IXDOHACOSA-N

Compound name

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide

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]+	370.17613	198.9
[M+Na]+	392.15807	204.1
[M+NH4]+	387.20267	197.1
[M+K]+	408.13201	197.1
[M-H]-	368.16157	191.8
[M+Na-2H]-	390.14352	196.1
[M]+	369.16830	196.8
[M]-	369.16940	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.17613

198.9

[M+Na]+

392.15807

204.1

[M+NH4]+

387.20267

197.1

[M+K]+

408.13201

197.1

[M-H]-

368.16157

191.8

[M+Na-2H]-

390.14352

196.1

[M]+

369.16830

196.8

[M]-

369.16940

196.8

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

Achn-975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe