PubChemLite - Abt-839 (C32H46N2O3S)

Structural Information

Molecular Formula

SMILES

CCCCN(CCC1CCCCC1)CC2=CC(=C(C=C2)C(=O)N[C@@H](CCSC)C(=O)O)C3=CC=CC=C3C

InChI

InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1

InChIKey

GAQHYZNOMLXSEA-PMERELPUSA-N

Compound name

(2S)-2-[[4-[[butyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

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]+	539.33022	235.3
[M+Na]+	561.31216	231.8
[M-H]-	537.31566	241.0
[M+NH4]+	556.35676	239.0
[M+K]+	577.28610	226.5
[M+H-H2O]+	521.32020	224.1
[M+HCOO]-	583.32114	244.2
[M+CH3COO]-	597.33679	256.3
[M+Na-2H]-	559.29761	227.0
[M]+	538.32239	235.9
[M]-	538.32349	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.33022

235.3

[M+Na]+

561.31216

231.8

[M-H]-

537.31566

241.0

[M+NH4]+

556.35676

239.0

[M+K]+

577.28610

226.5

[M+H-H2O]+

521.32020

224.1

[M+HCOO]-

583.32114

244.2

[M+CH3COO]-

597.33679

256.3

[M+Na-2H]-

559.29761

227.0

[M]+

538.32239

235.9

[M]-

538.32349

235.9

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

Abt-839

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe