PubChemLite - Chembl61208 (C32H37N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCSCC5

InChI

InChI=1S/C32H36N2O2S/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-17-36-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-18-37-19-16-30/h4-13,20-21,30H,14-19,22H2,1-3H3/p+1

InChIKey

NDVWHZJRYRKZQM-UHFFFAOYSA-O

Compound name

dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium

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]+	514.26485	231.5
[M+Na]+	536.24679	231.0
[M-H]-	512.25029	244.5
[M+NH4]+	531.29139	236.1
[M+K]+	552.22073	225.9
[M+H-H2O]+	496.25483	224.2
[M+HCOO]-	558.25577	241.0
[M+CH3COO]-	572.27142	241.8
[M+Na-2H]-	534.23224	232.6
[M]+	513.25702	225.1
[M]-	513.25812	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.26485

231.5

[M+Na]+

536.24679

231.0

[M-H]-

512.25029

244.5

[M+NH4]+

531.29139

236.1

[M+K]+

552.22073

225.9

[M+H-H2O]+

496.25483

224.2

[M+HCOO]-

558.25577

241.0

[M+CH3COO]-

572.27142

241.8

[M+Na-2H]-

534.23224

232.6

[M]+

513.25702

225.1

[M]-

513.25812

225.1

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

Chembl61208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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