PubChemLite - 9-benzyl-1,5-bis[(4-bromophenyl)sulfonyl]-3-methylene-1,5,9-triazacyclododecane (C29H33Br2N3O4S2)

Structural Information

Molecular Formula

SMILES

C=C1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)Br)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C29H33Br2N3O4S2/c1-24-21-33(39(35,36)28-13-9-26(30)10-14-28)19-5-17-32(23-25-7-3-2-4-8-25)18-6-20-34(22-24)40(37,38)29-15-11-27(31)12-16-29/h2-4,7-16H,1,5-6,17-23H2

InChIKey

ORKJEFKBBKZZFB-UHFFFAOYSA-N

Compound name

9-benzyl-1,5-bis[(4-bromophenyl)sulfonyl]-3-methylidene-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]+	710.03518	193.9
[M+Na]+	732.01712	200.3
[M-H]-	708.02062	201.4
[M+NH4]+	727.06172	195.3
[M+K]+	747.99106	185.4
[M+H-H2O]+	692.02516	204.4
[M+HCOO]-	754.02610	193.0
[M+CH3COO]-	768.04175	249.7
[M+Na-2H]-	730.00257	197.1
[M]+	709.02735	222.8
[M]-	709.02845	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.03518

193.9

[M+Na]+

732.01712

200.3

[M-H]-

708.02062

201.4

[M+NH4]+

727.06172

195.3

[M+K]+

747.99106

185.4

[M+H-H2O]+

692.02516

204.4

[M+HCOO]-

754.02610

193.0

[M+CH3COO]-

768.04175

249.7

[M+Na-2H]-

730.00257

197.1

[M]+

709.02735

222.8

[M]-

709.02845

222.8

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

9-benzyl-1,5-bis[(4-bromophenyl)sulfonyl]-3-methylene-1,5,9-triazacyclododecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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