PubChemLite - 86135-85-5 (C34H43N3O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(SC2=CC=CC=C21)C3=C(C=CC(=C3)OC)OCCCCN4CCN(CC4)CCC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C34H43N3O5S/c1-25(38)37-29-9-5-6-10-33(29)43-34(37)28-24-27(39-2)12-14-30(28)42-22-8-7-16-35-18-20-36(21-19-35)17-15-26-11-13-31(40-3)32(23-26)41-4/h5-6,9-14,23-24,34H,7-8,15-22H2,1-4H3

InChIKey

AGLFWGJQCMSLJD-UHFFFAOYSA-N

Compound name

1-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

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]+	606.29964	249.6
[M+Na]+	628.28158	251.8
[M-H]-	604.28508	257.3
[M+NH4]+	623.32618	250.4
[M+K]+	644.25552	245.9
[M+H-H2O]+	588.28962	236.7
[M+HCOO]-	650.29056	255.5
[M+CH3COO]-	664.30621	260.2
[M+Na-2H]-	626.26703	241.3
[M]+	605.29181	255.6
[M]-	605.29291	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.29964

249.6

[M+Na]+

628.28158

251.8

[M-H]-

604.28508

257.3

[M+NH4]+

623.32618

250.4

[M+K]+

644.25552

245.9

[M+H-H2O]+

588.28962

236.7

[M+HCOO]-

650.29056

255.5

[M+CH3COO]-

664.30621

260.2

[M+Na-2H]-

626.26703

241.3

[M]+

605.29181

255.6

[M]-

605.29291

255.6

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

86135-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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