PubChemLite - Sr 146131 (C32H36ClN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C

InChI

InChI=1S/C32H36ClN3O5S/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)

InChIKey

NFDFTMICKVDYLQ-UHFFFAOYSA-N

Compound name

2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic 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]+	610.21368	246.9
[M+Na]+	632.19562	252.7
[M-H]-	608.19912	257.5
[M+NH4]+	627.24022	251.8
[M+K]+	648.16956	246.5
[M+H-H2O]+	592.20366	238.5
[M+HCOO]-	654.20460	253.0
[M+CH3COO]-	668.22025	260.6
[M+Na-2H]-	630.18107	237.2
[M]+	609.20585	256.1
[M]-	609.20695	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.21368

246.9

[M+Na]+

632.19562

252.7

[M-H]-

608.19912

257.5

[M+NH4]+

627.24022

251.8

[M+K]+

648.16956

246.5

[M+H-H2O]+

592.20366

238.5

[M+HCOO]-

654.20460

253.0

[M+CH3COO]-

668.22025

260.6

[M+Na-2H]-

630.18107

237.2

[M]+

609.20585

256.1

[M]-

609.20695

256.1

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

Sr 146131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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