PubChemLite - 73845-35-9 (C36H38N4O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)N5CCN(CC5)CC6=CC=CC=C6

InChI

InChI=1S/C36H38N4O2S2/c41-35(39-23-19-37(20-24-39)27-29-11-3-1-4-12-29)31-15-7-9-17-33(31)43-44-34-18-10-8-16-32(34)36(42)40-25-21-38(22-26-40)28-30-13-5-2-6-14-30/h1-18H,19-28H2

InChIKey

SIVLBQKGSXISHM-UHFFFAOYSA-N

Compound name

[2-[[2-(4-benzylpiperazine-1-carbonyl)phenyl]disulfanyl]phenyl]-(4-benzylpiperazin-1-yl)methanone

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]+	623.25088	240.1
[M+Na]+	645.23282	240.0
[M-H]-	621.23632	248.4
[M+NH4]+	640.27742	235.0
[M+K]+	661.20676	229.6
[M+H-H2O]+	605.24086	225.6
[M+HCOO]-	667.24180	238.0
[M+CH3COO]-	681.25745	240.8
[M+Na-2H]-	643.21827	235.1
[M]+	622.24305	233.6
[M]-	622.24415	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.25088

240.1

[M+Na]+

645.23282

240.0

[M-H]-

621.23632

248.4

[M+NH4]+

640.27742

235.0

[M+K]+

661.20676

229.6

[M+H-H2O]+

605.24086

225.6

[M+HCOO]-

667.24180

238.0

[M+CH3COO]-

681.25745

240.8

[M+Na-2H]-

643.21827

235.1

[M]+

622.24305

233.6

[M]-

622.24415

233.6

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

73845-35-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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