PubChemLite - Schembl4114635 (C31H39N3O6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC(=C)CN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C31H39N3O6S3/c1-25-7-13-29(14-8-25)41(35,36)32-19-5-21-33(42(37,38)30-15-9-26(2)10-16-30)23-28(4)24-34(22-6-20-32)43(39,40)31-17-11-27(3)12-18-31/h7-18H,4-6,19-24H2,1-3H3

InChIKey

XAOBRWAUYPJMTD-UHFFFAOYSA-N

Compound name

3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

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]+	646.20738	242.8
[M+Na]+	668.18932	246.1
[M-H]-	644.19282	246.1
[M+NH4]+	663.23392	237.0
[M+K]+	684.16326	238.2
[M+H-H2O]+	628.19736	236.5
[M+HCOO]-	690.19830	237.3
[M+CH3COO]-	704.21395	252.0
[M+Na-2H]-	666.17477	243.3
[M]+	645.19955	237.9
[M]-	645.20065	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.20738

242.8

[M+Na]+

668.18932

246.1

[M-H]-

644.19282

246.1

[M+NH4]+

663.23392

237.0

[M+K]+

684.16326

238.2

[M+H-H2O]+

628.19736

236.5

[M+HCOO]-

690.19830

237.3

[M+CH3COO]-

704.21395

252.0

[M+Na-2H]-

666.17477

243.3

[M]+

645.19955

237.9

[M]-

645.20065

237.9

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

Schembl4114635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe