PubChemLite - 34775-68-3 (C30H33ClN2O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C30H33ClN2O5S/c1-35-25-17-21(18-26(36-2)29(25)37-3)30(34)38-15-14-32-10-12-33(13-11-32)24-16-20-6-4-5-7-27(20)39-28-9-8-22(31)19-23(24)28/h4-9,17-19,24H,10-16H2,1-3H3

InChIKey

OLMMQACILQIICL-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

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]+	569.18718	235.0
[M+Na]+	591.16912	239.6
[M-H]-	567.17262	242.7
[M+NH4]+	586.21372	239.1
[M+K]+	607.14306	239.2
[M+H-H2O]+	551.17716	224.2
[M+HCOO]-	613.17810	237.3
[M+CH3COO]-	627.19375	239.7
[M+Na-2H]-	589.15457	231.8
[M]+	568.17935	238.8
[M]-	568.18045	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.18718

235.0

[M+Na]+

591.16912

239.6

[M-H]-

567.17262

242.7

[M+NH4]+

586.21372

239.1

[M+K]+

607.14306

239.2

[M+H-H2O]+

551.17716

224.2

[M+HCOO]-

613.17810

237.3

[M+CH3COO]-

627.19375

239.7

[M+Na-2H]-

589.15457

231.8

[M]+

568.17935

238.8

[M]-

568.18045

238.8

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

34775-68-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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