PubChemLite - Vufb-12452 (C32H46N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

InChI

InChI=1S/C32H46N2O2S2/c1-3-4-5-6-7-8-9-15-32(35)36-23-12-18-33-19-21-34(22-20-33)29-24-26-13-10-11-14-30(26)38-31-17-16-27(37-2)25-28(29)31/h10-11,13-14,16-17,25,29H,3-9,12,15,18-24H2,1-2H3

InChIKey

SUVSVBSQNAUQJU-UHFFFAOYSA-N

Compound name

3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl decanoate

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]+	555.30733	234.0
[M+Na]+	577.28927	232.9
[M-H]-	553.29277	236.1
[M+NH4]+	572.33387	237.8
[M+K]+	593.26321	229.4
[M+H-H2O]+	537.29731	224.2
[M+HCOO]-	599.29825	233.2
[M+CH3COO]-	613.31390	249.0
[M+Na-2H]-	575.27472	228.5
[M]+	554.29950	234.3
[M]-	554.30060	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.30733

234.0

[M+Na]+

577.28927

232.9

[M-H]-

553.29277

236.1

[M+NH4]+

572.33387

237.8

[M+K]+

593.26321

229.4

[M+H-H2O]+

537.29731

224.2

[M+HCOO]-

599.29825

233.2

[M+CH3COO]-

613.31390

249.0

[M+Na-2H]-

575.27472

228.5

[M]+

554.29950

234.3

[M]-

554.30060

234.3

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

Vufb-12452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe