PubChemLite - 2-benzindolinone 3,3bis(pyridme)1ph deriv. (C32H35N3O)

Structural Information

Molecular Formula

SMILES

CN1CCC(=CC1)CC2(C3=CC4=CC=CC=C4C=C3N(C2=O)C5=CC=CC=C5)CC6=CCN(CC6)C

InChI

InChI=1S/C32H35N3O/c1-33-16-12-24(13-17-33)22-32(23-25-14-18-34(2)19-15-25)29-20-26-8-6-7-9-27(26)21-30(29)35(31(32)36)28-10-4-3-5-11-28/h3-12,14,20-21H,13,15-19,22-23H2,1-2H3

InChIKey

BSLWWDVEPALXTG-UHFFFAOYSA-N

Compound name

3,3-bis[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-1-phenylbenzo[f]indol-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]+	478.28528	225.2
[M+Na]+	500.26722	230.0
[M-H]-	476.27072	233.7
[M+NH4]+	495.31182	233.1
[M+K]+	516.24116	220.4
[M+H-H2O]+	460.27526	209.6
[M+HCOO]-	522.27620	234.5
[M+CH3COO]-	536.29185	230.3
[M+Na-2H]-	498.25267	221.3
[M]+	477.27745	219.9
[M]-	477.27855	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.28528

225.2

[M+Na]+

500.26722

230.0

[M-H]-

476.27072

233.7

[M+NH4]+

495.31182

233.1

[M+K]+

516.24116

220.4

[M+H-H2O]+

460.27526

209.6

[M+HCOO]-

522.27620

234.5

[M+CH3COO]-

536.29185

230.3

[M+Na-2H]-

498.25267

221.3

[M]+

477.27745

219.9

[M]-

477.27855

219.9

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

2-benzindolinone 3,3bis(pyridme)1ph deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe