PubChemLite - 78010-20-5 (C34H34N4O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)N5CCN(CC5)C6=CC=CC=C6

InChI

InChI=1S/C34H34N4O2S2/c39-33(37-23-19-35(20-24-37)27-11-3-1-4-12-27)29-15-7-9-17-31(29)41-42-32-18-10-8-16-30(32)34(40)38-25-21-36(22-26-38)28-13-5-2-6-14-28/h1-18H,19-26H2

InChIKey

YZFSVFZAJFLQHY-UHFFFAOYSA-N

Compound name

[2-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]disulfanyl]phenyl]-(4-phenylpiperazin-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]+	595.21962	233.6
[M+Na]+	617.20156	234.5
[M-H]-	593.20506	242.3
[M+NH4]+	612.24616	229.6
[M+K]+	633.17550	224.3
[M+H-H2O]+	577.20960	219.4
[M+HCOO]-	639.21054	232.1
[M+CH3COO]-	653.22619	235.0
[M+Na-2H]-	615.18701	229.3
[M]+	594.21179	226.6
[M]-	594.21289	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.21962

233.6

[M+Na]+

617.20156

234.5

[M-H]-

593.20506

242.3

[M+NH4]+

612.24616

229.6

[M+K]+

633.17550

224.3

[M+H-H2O]+

577.20960

219.4

[M+HCOO]-

639.21054

232.1

[M+CH3COO]-

653.22619

235.0

[M+Na-2H]-

615.18701

229.3

[M]+

594.21179

226.6

[M]-

594.21289

226.6

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

78010-20-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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