PubChemLite - Cor 3448 (C29H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2CCN(CC2)CCC3=CC=CC=C3NC4C5=C(C(=C(C=C5)OC)OC)C(=O)O4

InChI

InChI=1S/C29H33N3O4/c1-20-8-4-7-11-24(20)32-18-16-31(17-19-32)15-14-21-9-5-6-10-23(21)30-28-22-12-13-25(34-2)27(35-3)26(22)29(33)36-28/h4-13,28,30H,14-19H2,1-3H3

InChIKey

KCVPGBUVMNKXJA-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-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]+	488.25438	222.4
[M+Na]+	510.23632	226.9
[M-H]-	486.23982	233.1
[M+NH4]+	505.28092	227.3
[M+K]+	526.21026	221.8
[M+H-H2O]+	470.24436	209.5
[M+HCOO]-	532.24530	236.6
[M+CH3COO]-	546.26095	229.0
[M+Na-2H]-	508.22177	219.2
[M]+	487.24655	223.2
[M]-	487.24765	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.25438

222.4

[M+Na]+

510.23632

226.9

[M-H]-

486.23982

233.1

[M+NH4]+

505.28092

227.3

[M+K]+

526.21026

221.8

[M+H-H2O]+

470.24436

209.5

[M+HCOO]-

532.24530

236.6

[M+CH3COO]-

546.26095

229.0

[M+Na-2H]-

508.22177

219.2

[M]+

487.24655

223.2

[M]-

487.24765

223.2

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

Cor 3448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe