PubChemLite - Brn 5363156 (C30H36N2O2S2)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCC2=CC=C(C=C2)C3=CC=C(C=C3)CSCC4=CC=C(O4)CN(C)C

InChI

InChI=1S/C30H36N2O2S2/c1-31(2)17-27-13-15-29(33-27)21-35-19-23-5-9-25(10-6-23)26-11-7-24(8-12-26)20-36-22-30-16-14-28(34-30)18-32(3)4/h5-16H,17-22H2,1-4H3

InChIKey

RVVWDYHZWLAHCI-UHFFFAOYSA-N

Compound name

1-[5-[[4-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

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]+	521.22908	233.3
[M+Na]+	543.21102	240.0
[M-H]-	519.21452	249.9
[M+NH4]+	538.25562	242.4
[M+K]+	559.18496	236.1
[M+H-H2O]+	503.21906	225.1
[M+HCOO]-	565.22000	249.8
[M+CH3COO]-	579.23565	242.3
[M+Na-2H]-	541.19647	228.2
[M]+	520.22125	245.3
[M]-	520.22235	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.22908

233.3

[M+Na]+

543.21102

240.0

[M-H]-

519.21452

249.9

[M+NH4]+

538.25562

242.4

[M+K]+

559.18496

236.1

[M+H-H2O]+

503.21906

225.1

[M+HCOO]-

565.22000

249.8

[M+CH3COO]-

579.23565

242.3

[M+Na-2H]-

541.19647

228.2

[M]+

520.22125

245.3

[M]-

520.22235

245.3

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

Brn 5363156

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe