PubChemLite - Brn 0466647 (C29H34ClN3O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCC1(C2=CC=CC=C2N(C1=O)N(C)CC3=C(C=CC(=C3)Cl)OC)C4=CC=CC=C4

InChI

InChI=1S/C29H34ClN3O2/c1-5-32(6-2)19-18-29(23-12-8-7-9-13-23)25-14-10-11-15-26(25)33(28(29)34)31(3)21-22-20-24(30)16-17-27(22)35-4/h7-17,20H,5-6,18-19,21H2,1-4H3

InChIKey

FBPWURHNRZYCOS-UHFFFAOYSA-N

Compound name

1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-[2-(diethylamino)ethyl]-3-phenylindol-2-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]+	492.24123	224.4
[M+Na]+	514.22317	230.4
[M-H]-	490.22667	235.5
[M+NH4]+	509.26777	236.3
[M+K]+	530.19711	224.5
[M+H-H2O]+	474.23121	213.2
[M+HCOO]-	536.23215	241.4
[M+CH3COO]-	550.24780	250.9
[M+Na-2H]-	512.20862	222.7
[M]+	491.23340	232.2
[M]-	491.23450	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.24123

224.4

[M+Na]+

514.22317

230.4

[M-H]-

490.22667

235.5

[M+NH4]+

509.26777

236.3

[M+K]+

530.19711

224.5

[M+H-H2O]+

474.23121

213.2

[M+HCOO]-

536.23215

241.4

[M+CH3COO]-

550.24780

250.9

[M+Na-2H]-

512.20862

222.7

[M]+

491.23340

232.2

[M]-

491.23450

232.2

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

Brn 0466647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe