PubChemLite - Schembl11748966 (C33H44N2O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCCC(=O)C2=CC3=C(C=C2)SC4=C(C3)C=C(C=C4)C(=O)CCCCN5CCCCC5

InChI

InChI=1S/C33H44N2O2S/c36-30(11-3-9-21-34-17-5-1-6-18-34)26-13-15-32-28(23-26)25-29-24-27(14-16-33(29)38-32)31(37)12-4-10-22-35-19-7-2-8-20-35/h13-16,23-24H,1-12,17-22,25H2

InChIKey

AGYNSJCJOZKYBQ-UHFFFAOYSA-N

Compound name

5-piperidin-1-yl-1-[7-(5-piperidin-1-ylpentanoyl)-9H-thioxanthen-2-yl]pentan-1-one

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]+	533.31968	229.5
[M+Na]+	555.30162	226.5
[M-H]-	531.30512	232.6
[M+NH4]+	550.34622	232.6
[M+K]+	571.27556	218.6
[M+H-H2O]+	515.30966	216.4
[M+HCOO]-	577.31060	229.1
[M+CH3COO]-	591.32625	230.9
[M+Na-2H]-	553.28707	223.7
[M]+	532.31185	223.9
[M]-	532.31295	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.31968

229.5

[M+Na]+

555.30162

226.5

[M-H]-

531.30512

232.6

[M+NH4]+

550.34622

232.6

[M+K]+

571.27556

218.6

[M+H-H2O]+

515.30966

216.4

[M+HCOO]-

577.31060

229.1

[M+CH3COO]-

591.32625

230.9

[M+Na-2H]-

553.28707

223.7

[M]+

532.31185

223.9

[M]-

532.31295

223.9

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

Schembl11748966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe