PubChemLite - Chembl202316 (C36H44N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C)CC5=CC=CC=C5

InChI

InChI=1S/C36H44N4O4S2/c1-29-18-20-32(21-19-29)45(41,42)39-24-10-22-38(28-31-12-6-5-7-13-31)23-11-25-40(27-30(2)26-39)46(43,44)36-17-9-14-33-34(36)15-8-16-35(33)37(3)4/h5-9,12-21H,2,10-11,22-28H2,1,3-4H3

InChIKey

YAIDYMXBEDHWPF-UHFFFAOYSA-N

Compound name

5-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-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]+	661.28768	248.8
[M+Na]+	683.26962	250.6
[M-H]-	659.27312	254.1
[M+NH4]+	678.31422	243.0
[M+K]+	699.24356	243.9
[M+H-H2O]+	643.27766	240.1
[M+HCOO]-	705.27860	247.6
[M+CH3COO]-	719.29425	264.5
[M+Na-2H]-	681.25507	248.1
[M]+	660.27985	244.4
[M]-	660.28095	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.28768

248.8

[M+Na]+

683.26962

250.6

[M-H]-

659.27312

254.1

[M+NH4]+

678.31422

243.0

[M+K]+

699.24356

243.9

[M+H-H2O]+

643.27766

240.1

[M+HCOO]-

705.27860

247.6

[M+CH3COO]-

719.29425

264.5

[M+Na-2H]-

681.25507

248.1

[M]+

660.27985

244.4

[M]-

660.28095

244.4

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

Chembl202316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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