PubChemLite - 86135-92-4 (C35H45N3O6S)

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)OC

InChI

InChI=1S/C35H45N3O6S/c1-25(39)38-29-10-6-7-11-33(29)45-35(38)28-24-27(40-2)12-13-30(28)44-21-9-8-15-36-17-19-37(20-18-36)16-14-26-22-31(41-3)34(43-5)32(23-26)42-4/h6-7,10-13,22-24,35H,8-9,14-21H2,1-5H3

InChIKey

SLGSZXCWKMILHF-UHFFFAOYSA-N

Compound name

1-[2-[5-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-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]+	636.31018	256.3
[M+Na]+	658.29212	258.3
[M-H]-	634.29562	264.1
[M+NH4]+	653.33672	255.9
[M+K]+	674.26606	253.2
[M+H-H2O]+	618.30016	243.4
[M+HCOO]-	680.30110	261.9
[M+CH3COO]-	694.31675	266.3
[M+Na-2H]-	656.27757	247.4
[M]+	635.30235	264.3
[M]-	635.30345	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.31018

256.3

[M+Na]+

658.29212

258.3

[M-H]-

634.29562

264.1

[M+NH4]+

653.33672

255.9

[M+K]+

674.26606

253.2

[M+H-H2O]+

618.30016

243.4

[M+HCOO]-

680.30110

261.9

[M+CH3COO]-

694.31675

266.3

[M+Na-2H]-

656.27757

247.4

[M]+

635.30235

264.3

[M]-

635.30345

264.3

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

86135-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe