PubChemLite - Chembl131243 (C32H36N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5)C=C2

InChI

InChI=1S/C32H36N2O2/c1-23-6-10-26(11-7-23)27-13-12-25-4-3-5-28(21-29(25)20-27)32(35)33-30-14-8-24(9-15-30)22-34(2)31-16-18-36-19-17-31/h6-15,20-21,31H,3-5,16-19,22H2,1-2H3,(H,33,35)

InChIKey

XMMOSVPLCMKONF-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide

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]+	481.28496	223.7
[M+Na]+	503.26690	223.6
[M-H]-	479.27040	237.2
[M+NH4]+	498.31150	229.2
[M+K]+	519.24084	224.1
[M+H-H2O]+	463.27494	213.4
[M+HCOO]-	525.27588	238.8
[M+CH3COO]-	539.29153	229.3
[M+Na-2H]-	501.25235	222.2
[M]+	480.27713	217.0
[M]-	480.27823	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.28496

223.7

[M+Na]+

503.26690

223.6

[M-H]-

479.27040

237.2

[M+NH4]+

498.31150

229.2

[M+K]+

519.24084

224.1

[M+H-H2O]+

463.27494

213.4

[M+HCOO]-

525.27588

238.8

[M+CH3COO]-

539.29153

229.3

[M+Na-2H]-

501.25235

222.2

[M]+

480.27713

217.0

[M]-

480.27823

217.0

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

Chembl131243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe