PubChemLite - Chembl60711 (C32H36N4O)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C(=O)C2=CNC3=CC=CC=C32)N4CCC(CC4)N(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C32H36N4O/c1-32(18-22-34(23-19-32)31(37)29-24-33-30-15-9-8-14-28(29)30)35-20-16-27(17-21-35)36(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-15,24,27,33H,16-23H2,1H3

InChIKey

ZDSRCGGVWAFNMR-UHFFFAOYSA-N

Compound name

1H-indol-3-yl-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]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]+	493.29618	220.4
[M+Na]+	515.27812	220.9
[M-H]-	491.28162	230.2
[M+NH4]+	510.32272	225.1
[M+K]+	531.25206	212.9
[M+H-H2O]+	475.28616	204.7
[M+HCOO]-	537.28710	230.5
[M+CH3COO]-	551.30275	224.4
[M+Na-2H]-	513.26357	217.9
[M]+	492.28835	211.2
[M]-	492.28945	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.29618

220.4

[M+Na]+

515.27812

220.9

[M-H]-

491.28162

230.2

[M+NH4]+

510.32272

225.1

[M+K]+

531.25206

212.9

[M+H-H2O]+

475.28616

204.7

[M+HCOO]-

537.28710

230.5

[M+CH3COO]-

551.30275

224.4

[M+Na-2H]-

513.26357

217.9

[M]+

492.28835

211.2

[M]-

492.28945

211.2

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

Chembl60711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe