PubChemLite - Schembl5208454 (C31H34N2O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)CN5CCCCC5)C=C2

InChI

InChI=1S/C31H34N2O/c1-23-8-12-26(13-9-23)27-15-14-25-6-5-7-28(21-29(25)20-27)31(34)32-30-16-10-24(11-17-30)22-33-18-3-2-4-19-33/h8-17,20-21H,2-7,18-19,22H2,1H3,(H,32,34)

InChIKey

WNKGYVFJTSZVKT-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-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]+	451.27440	217.2
[M+Na]+	473.25634	218.2
[M-H]-	449.25984	227.6
[M+NH4]+	468.30094	223.5
[M+K]+	489.23028	215.1
[M+H-H2O]+	433.26438	206.1
[M+HCOO]-	495.26532	230.6
[M+CH3COO]-	509.28097	222.5
[M+Na-2H]-	471.24179	215.7
[M]+	450.26657	208.1
[M]-	450.26767	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.27440

217.2

[M+Na]+

473.25634

218.2

[M-H]-

449.25984

227.6

[M+NH4]+

468.30094

223.5

[M+K]+

489.23028

215.1

[M+H-H2O]+

433.26438

206.1

[M+HCOO]-

495.26532

230.6

[M+CH3COO]-

509.28097

222.5

[M+Na-2H]-

471.24179

215.7

[M]+

450.26657

208.1

[M]-

450.26767

208.1

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

Schembl5208454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe