Disulfide, bis(2-((4-(2,3,6-trimethylphenoxy)butyl)amino)ethyl)-, dihydrochloride (C30H48N2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC(=C2C)C)C)C

InChI

InChI=1S/C30H48N2O2S2/c1-23-11-13-25(3)29(27(23)5)33-19-9-7-15-31-17-21-35-36-22-18-32-16-8-10-20-34-30-26(4)14-12-24(2)28(30)6/h11-14,31-32H,7-10,15-22H2,1-6H3

InChIKey

GBJXFWSRKSTHQU-UHFFFAOYSA-N

Compound name

4-(2,3,6-trimethylphenoxy)-N-[2-[2-[4-(2,3,6-trimethylphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine

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]+	533.323006	228.9
[M+Na]+	555.304948	231.1
[M-H]-	531.308454	232.7
[M+NH4]+	550.349553	235.4
[M+K]+	571.278888	222.2
[M+H-H2O]+	515.312990	218.2
[M+HCOO]-	577.313931	239.0
[M+CH3COO]-	591.329581	256.8
[M+Na-2H]-	553.290396	222.8
[M]+	532.31518142	239.5
[M]-	532.31627858	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.323006

228.9

[M+Na]+

555.304948

231.1

[M-H]-

531.308454

232.7

[M+NH4]+

550.349553

235.4

[M+K]+

571.278888

222.2

[M+H-H2O]+

515.312990

218.2

[M+HCOO]-

577.313931

239.0

[M+CH3COO]-

591.329581

256.8

[M+Na-2H]-

553.290396

222.8

[M]+

532.31518142

239.5

[M]-

532.31627858

239.5

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

Disulfide, bis(2-((4-(2,3,6-trimethylphenoxy)butyl)amino)ethyl)-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe