PubChemLite - 98051-87-7 (C48H46N4O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=CC=C4SSC5=CC=CC=C5C(=O)N6CCN(CC6)C(C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C48H46N4O2S2/c53-47(51-33-29-49(30-34-51)45(37-17-5-1-6-18-37)38-19-7-2-8-20-38)41-25-13-15-27-43(41)55-56-44-28-16-14-26-42(44)48(54)52-35-31-50(32-36-52)46(39-21-9-3-10-22-39)40-23-11-4-12-24-40/h1-28,45-46H,29-36H2

InChIKey

SYMZMTAEKGNNON-UHFFFAOYSA-N

Compound name

[2-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]disulfanyl]phenyl]-(4-benzhydrylpiperazin-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]+	775.31348	260.6
[M+Na]+	797.29542	256.3
[M-H]-	773.29892	271.4
[M+NH4]+	792.34002	247.9
[M+K]+	813.26936	246.2
[M+H-H2O]+	757.30346	244.0
[M+HCOO]-	819.30440	255.1
[M+CH3COO]-	833.32005	257.6
[M+Na-2H]-	795.28087	255.3
[M]+	774.30565	250.8
[M]-	774.30675	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.31348

260.6

[M+Na]+

797.29542

256.3

[M-H]-

773.29892

271.4

[M+NH4]+

792.34002

247.9

[M+K]+

813.26936

246.2

[M+H-H2O]+

757.30346

244.0

[M+HCOO]-

819.30440

255.1

[M+CH3COO]-

833.32005

257.6

[M+Na-2H]-

795.28087

255.3

[M]+

774.30565

250.8

[M]-

774.30675

250.8

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

98051-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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