PubChemLite - Schembl3233753 (C34H33N3O5S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)S(=O)(=O)C)CC6=CC=C(C=C6)OC

InChI

InChI=1S/C34H33N3O5S/c1-36(22-24-10-16-27(41-2)17-11-24)21-23-8-12-25(13-9-23)30-20-31-29-6-4-5-7-32(29)42-34(37(31)35-30)33(38)26-14-18-28(19-15-26)43(3,39)40/h4-19,31,34H,20-22H2,1-3H3

InChIKey

LOVPGTQWOPFAAB-UHFFFAOYSA-N

Compound name

[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylsulfonylphenyl)methanone

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]+	596.22138	243.7
[M+Na]+	618.20332	248.3
[M-H]-	594.20682	256.4
[M+NH4]+	613.24792	245.6
[M+K]+	634.17726	244.5
[M+H-H2O]+	578.21136	231.9
[M+HCOO]-	640.21230	252.7
[M+CH3COO]-	654.22795	249.0
[M+Na-2H]-	616.18877	242.9
[M]+	595.21355	249.5
[M]-	595.21465	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.22138

243.7

[M+Na]+

618.20332

248.3

[M-H]-

594.20682

256.4

[M+NH4]+

613.24792

245.6

[M+K]+

634.17726

244.5

[M+H-H2O]+

578.21136

231.9

[M+HCOO]-

640.21230

252.7

[M+CH3COO]-

654.22795

249.0

[M+Na-2H]-

616.18877

242.9

[M]+

595.21355

249.5

[M]-

595.21465

249.5

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

Schembl3233753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe