PubChemLite - Chembl2178570 (C24H32ClN3O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=C(C=C1)O)OC[C@](C)(CNC2CCN(CC2)CC3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C24H32ClN3O4/c1-17(29)27-22-8-7-21(30)13-23(22)32-16-24(2,31)15-26-20-9-11-28(12-10-20)14-18-3-5-19(25)6-4-18/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29)/t24-/m0/s1

InChIKey

RKWKLTLIBREDHD-DEOSSOPVSA-N

Compound name

N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide

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]+	462.21541	210.2
[M+Na]+	484.19735	212.2
[M-H]-	460.20085	214.6
[M+NH4]+	479.24195	215.7
[M+K]+	500.17129	206.4
[M+H-H2O]+	444.20539	200.7
[M+HCOO]-	506.20633	219.8
[M+CH3COO]-	520.22198	233.8
[M+Na-2H]-	482.18280	210.0
[M]+	461.20758	209.2
[M]-	461.20868	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.21541

210.2

[M+Na]+

484.19735

212.2

[M-H]-

460.20085

214.6

[M+NH4]+

479.24195

215.7

[M+K]+

500.17129

206.4

[M+H-H2O]+

444.20539

200.7

[M+HCOO]-

506.20633

219.8

[M+CH3COO]-

520.22198

233.8

[M+Na-2H]-

482.18280

210.0

[M]+

461.20758

209.2

[M]-

461.20868

209.2

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

Chembl2178570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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