PubChemLite - Meclinertant (C32H31ClN4O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O

InChI

InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)

InChIKey

DYLJVOXRWLXDIG-UHFFFAOYSA-N

Compound name

2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic 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]+	587.20558	222.5
[M+Na]+	609.18752	224.0
[M-H]-	585.19102	222.8
[M+NH4]+	604.23212	230.1
[M+K]+	625.16146	219.7
[M+H-H2O]+	569.19556	209.2
[M+HCOO]-	631.19650	218.8
[M+CH3COO]-	645.21215	224.9
[M+Na-2H]-	607.17297	226.2
[M]+	586.19775	229.5
[M]-	586.19885	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.20558

222.5

[M+Na]+

609.18752

224.0

[M-H]-

585.19102

222.8

[M+NH4]+

604.23212

230.1

[M+K]+

625.16146

219.7

[M+H-H2O]+

569.19556

209.2

[M+HCOO]-

631.19650

218.8

[M+CH3COO]-

645.21215

224.9

[M+Na-2H]-

607.17297

226.2

[M]+

586.19775

229.5

[M]-

586.19885

229.5

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

Meclinertant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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