PubChemLite - 161364-78-9 (C31H35N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1OCC2N(CCS2)C(=O)CC(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H35N3O4S/c1-37-26-14-8-9-15-27(26)38-23-30-34(20-21-39-30)29(36)22-28(35)32-16-18-33(19-17-32)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,30-31H,16-23H2,1H3

InChIKey

FRFGTFWHWJMSFJ-UHFFFAOYSA-N

Compound name

1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propane-1,3-dione

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]+	546.24208	229.6
[M+Na]+	568.22402	229.1
[M-H]-	544.22752	238.8
[M+NH4]+	563.26862	230.5
[M+K]+	584.19796	223.6
[M+H-H2O]+	528.23206	216.7
[M+HCOO]-	590.23300	235.2
[M+CH3COO]-	604.24865	233.0
[M+Na-2H]-	566.20947	221.9
[M]+	545.23425	227.2
[M]-	545.23535	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.24208

229.6

[M+Na]+

568.22402

229.1

[M-H]-

544.22752

238.8

[M+NH4]+

563.26862

230.5

[M+K]+

584.19796

223.6

[M+H-H2O]+

528.23206

216.7

[M+HCOO]-

590.23300

235.2

[M+CH3COO]-

604.24865

233.0

[M+Na-2H]-

566.20947

221.9

[M]+

545.23425

227.2

[M]-

545.23535

227.2

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

161364-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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