PubChemLite - Chembl433997 (C36H50N4O4S2)

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)CC5CCCCC5

InChI

InChI=1S/C36H50N4O4S2/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/h8-9,14-21,31H,2,5-7,10-13,22-28H2,1,3-4H3

InChIKey

JRUAAIQOAHSRCP-UHFFFAOYSA-N

Compound name

5-[[9-(cyclohexylmethyl)-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]+	667.33461	248.3
[M+Na]+	689.31655	247.2
[M-H]-	665.32005	252.2
[M+NH4]+	684.36115	242.1
[M+K]+	705.29049	241.3
[M+H-H2O]+	649.32459	240.0
[M+HCOO]-	711.32553	243.2
[M+CH3COO]-	725.34118	265.9
[M+Na-2H]-	687.30200	245.4
[M]+	666.32678	240.3
[M]-	666.32788	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.33461

248.3

[M+Na]+

689.31655

247.2

[M-H]-

665.32005

252.2

[M+NH4]+

684.36115

242.1

[M+K]+

705.29049

241.3

[M+H-H2O]+

649.32459

240.0

[M+HCOO]-

711.32553

243.2

[M+CH3COO]-

725.34118

265.9

[M+Na-2H]-

687.30200

245.4

[M]+

666.32678

240.3

[M]-

666.32788

240.3

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

Chembl433997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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