PubChemLite - Cor 3442 (C28H30ClN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)C(OC2=O)NC3=CC=CC=C3CCN4CCN(CC4)C5=CC=C(C=C5)Cl)OC

InChI

InChI=1S/C28H30ClN3O4/c1-34-24-12-11-22-25(26(24)35-2)28(33)36-27(22)30-23-6-4-3-5-19(23)13-14-31-15-17-32(18-16-31)21-9-7-20(29)8-10-21/h3-12,27,30H,13-18H2,1-2H3

InChIKey

PUYIQNLRVBDGSM-UHFFFAOYSA-N

Compound name

3-[2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one

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]+	508.19975	225.8
[M+Na]+	530.18169	231.5
[M-H]-	506.18519	236.4
[M+NH4]+	525.22629	230.8
[M+K]+	546.15563	225.5
[M+H-H2O]+	490.18973	213.2
[M+HCOO]-	552.19067	235.8
[M+CH3COO]-	566.20632	232.3
[M+Na-2H]-	528.16714	222.5
[M]+	507.19192	228.8
[M]-	507.19302	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.19975

225.8

[M+Na]+

530.18169

231.5

[M-H]-

506.18519

236.4

[M+NH4]+

525.22629

230.8

[M+K]+

546.15563

225.5

[M+H-H2O]+

490.18973

213.2

[M+HCOO]-

552.19067

235.8

[M+CH3COO]-

566.20632

232.3

[M+Na-2H]-

528.16714

222.5

[M]+

507.19192

228.8

[M]-

507.19302

228.8

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

Cor 3442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe