PubChemLite - 1800291-86-4 (C29H41N5O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOCCN2CCN(CC2)C3=NC4=CC=CC=C4SC5=CC=CC=C53)CCOCCO

InChI

InChI=1S/C29H41N5O3S/c35-20-24-37-23-19-32-11-9-31(10-12-32)17-21-36-22-18-33-13-15-34(16-14-33)29-25-5-1-3-7-27(25)38-28-8-4-2-6-26(28)30-29/h1-8,35H,9-24H2

InChIKey

PESRGEMGJWNEAU-UHFFFAOYSA-N

Compound name

2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol

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]+	540.30028	230.3
[M+Na]+	562.28222	230.6
[M-H]-	538.28572	231.3
[M+NH4]+	557.32682	229.4
[M+K]+	578.25616	227.0
[M+H-H2O]+	522.29026	215.6
[M+HCOO]-	584.29120	229.9
[M+CH3COO]-	598.30685	231.4
[M+Na-2H]-	560.26767	228.0
[M]+	539.29245	225.9
[M]-	539.29355	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.30028

230.3

[M+Na]+

562.28222

230.6

[M-H]-

538.28572

231.3

[M+NH4]+

557.32682

229.4

[M+K]+

578.25616

227.0

[M+H-H2O]+

522.29026

215.6

[M+HCOO]-

584.29120

229.9

[M+CH3COO]-

598.30685

231.4

[M+Na-2H]-

560.26767

228.0

[M]+

539.29245

225.9

[M]-

539.29355

225.9

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

1800291-86-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe