PubChemLite - 78010-21-6 (C42H50N4O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(CN1CCN(CC1)C(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N4CCN(CC4)CC(C5=CC=CC=C5)OCC)C6=CC=CC=C6

InChI

InChI=1S/C42H50N4O4S2/c1-3-49-37(33-15-7-5-8-16-33)31-43-23-27-45(28-24-43)41(47)35-19-11-13-21-39(35)51-52-40-22-14-12-20-36(40)42(48)46-29-25-44(26-30-46)32-38(50-4-2)34-17-9-6-10-18-34/h5-22,37-38H,3-4,23-32H2,1-2H3

InChIKey

PGPIBOORMOZQCX-UHFFFAOYSA-N

Compound name

[2-[[2-[4-(2-ethoxy-2-phenylethyl)piperazine-1-carbonyl]phenyl]disulfanyl]phenyl]-[4-(2-ethoxy-2-phenylethyl)piperazin-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]+	739.33461	260.5
[M+Na]+	761.31655	255.6
[M-H]-	737.32005	267.4
[M+NH4]+	756.36115	250.1
[M+K]+	777.29049	247.7
[M+H-H2O]+	721.32459	245.5
[M+HCOO]-	783.32553	254.8
[M+CH3COO]-	797.34118	258.2
[M+Na-2H]-	759.30200	253.4
[M]+	738.32678	257.1
[M]-	738.32788	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.33461

260.5

[M+Na]+

761.31655

255.6

[M-H]-

737.32005

267.4

[M+NH4]+

756.36115

250.1

[M+K]+

777.29049

247.7

[M+H-H2O]+

721.32459

245.5

[M+HCOO]-

783.32553

254.8

[M+CH3COO]-

797.34118

258.2

[M+Na-2H]-

759.30200

253.4

[M]+

738.32678

257.1

[M]-

738.32788

257.1

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

78010-21-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe