PubChemLite - Chembl269825 (C31H41N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(C2)CO)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

InChI

InChI=1S/C31H41N3O5S2/c1-26-10-14-30(15-11-26)40(36,37)33-20-6-18-32(22-28-8-4-3-5-9-28)19-7-21-34(24-29(23-33)25-35)41(38,39)31-16-12-27(2)13-17-31/h3-5,8-17,29,35H,6-7,18-25H2,1-2H3

InChIKey

OQEMLTJWSNFEAI-UHFFFAOYSA-N

Compound name

[9-benzyl-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-3-yl]methanol

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]+	600.25608	234.5
[M+Na]+	622.23802	236.7
[M-H]-	598.24152	237.5
[M+NH4]+	617.28262	229.7
[M+K]+	638.21196	229.8
[M+H-H2O]+	582.24606	227.0
[M+HCOO]-	644.24700	232.8
[M+CH3COO]-	658.26265	244.8
[M+Na-2H]-	620.22347	232.4
[M]+	599.24825	229.3
[M]-	599.24935	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.25608

234.5

[M+Na]+

622.23802

236.7

[M-H]-

598.24152

237.5

[M+NH4]+

617.28262

229.7

[M+K]+

638.21196

229.8

[M+H-H2O]+

582.24606

227.0

[M+HCOO]-

644.24700

232.8

[M+CH3COO]-

658.26265

244.8

[M+Na-2H]-

620.22347

232.4

[M]+

599.24825

229.3

[M]-

599.24935

229.3

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

Chembl269825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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