PubChemLite - 93665-40-8 (C33H37ClN2O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CC/C=C\3/C4=CC=CC=C4CSC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C33H37ClN2O5S/c1-38-29-19-24(20-30(39-2)32(29)40-3)33(37)41-18-17-36-15-13-35(14-16-36)12-6-9-27-26-8-5-4-7-23(26)22-42-31-11-10-25(34)21-28(27)31/h4-5,7-11,19-21H,6,12-18,22H2,1-3H3/b27-9-

InChIKey

NGUHRNFIIRBPSE-WPDGFUPNSA-N

Compound name

2-[4-[(3Z)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]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]+	609.21848	246.7
[M+Na]+	631.20042	250.2
[M-H]-	607.20392	253.9
[M+NH4]+	626.24502	249.2
[M+K]+	647.17436	248.9
[M+H-H2O]+	591.20846	235.4
[M+HCOO]-	653.20940	248.2
[M+CH3COO]-	667.22505	250.2
[M+Na-2H]-	629.18587	242.1
[M]+	608.21065	250.6
[M]-	608.21175	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.21848

246.7

[M+Na]+

631.20042

250.2

[M-H]-

607.20392

253.9

[M+NH4]+

626.24502

249.2

[M+K]+

647.17436

248.9

[M+H-H2O]+

591.20846

235.4

[M+HCOO]-

653.20940

248.2

[M+CH3COO]-

667.22505

250.2

[M+Na-2H]-

629.18587

242.1

[M]+

608.21065

250.6

[M]-

608.21175

250.6

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

93665-40-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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