PubChemLite - Sulcardine (C24H33N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC(=C(C(=C2)CN3CCCC3)O)CN4CCCC4

InChI

InChI=1S/C24H33N3O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3

InChIKey

SYZGIWXQGIBJGN-UHFFFAOYSA-N

Compound name

N-[[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-methoxybenzenesulfonamide

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]+	460.22646	209.0
[M+Na]+	482.20840	217.3
[M+NH4]+	477.25300	214.2
[M+K]+	498.18234	213.5
[M-H]-	458.21190	213.2
[M+Na-2H]-	480.19385	214.3
[M]+	459.21863	211.5
[M]-	459.21973	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.22646

209.0

[M+Na]+

482.20840

217.3

[M+NH4]+

477.25300

214.2

[M+K]+

498.18234

213.5

[M-H]-

458.21190

213.2

[M+Na-2H]-

480.19385

214.3

[M]+

459.21863

211.5

[M]-

459.21973

211.5

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

Sulcardine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe