PubChemLite - 74116-82-8 (C26H33N3O)

Structural Information

Molecular Formula

SMILES

CN(C)CCC(=O)N1C(C2=CC=CC3=C2N(CC3)C4=CC=CC=C41)C5CCCCC5

InChI

InChI=1S/C26H33N3O/c1-27(2)17-16-24(30)29-23-14-7-6-13-22(23)28-18-15-20-11-8-12-21(25(20)28)26(29)19-9-4-3-5-10-19/h6-8,11-14,19,26H,3-5,9-10,15-18H2,1-2H3

InChIKey

CTNBPRUSMFXLMW-UHFFFAOYSA-N

Compound name

1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-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]+	404.26964	201.8
[M+Na]+	426.25158	204.5
[M-H]-	402.25508	208.5
[M+NH4]+	421.29618	214.2
[M+K]+	442.22552	201.6
[M+H-H2O]+	386.25962	192.1
[M+HCOO]-	448.26056	213.0
[M+CH3COO]-	462.27621	208.5
[M+Na-2H]-	424.23703	200.2
[M]+	403.26181	196.7
[M]-	403.26291	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.26964

201.8

[M+Na]+

426.25158

204.5

[M-H]-

402.25508

208.5

[M+NH4]+

421.29618

214.2

[M+K]+

442.22552

201.6

[M+H-H2O]+

386.25962

192.1

[M+HCOO]-

448.26056

213.0

[M+CH3COO]-

462.27621

208.5

[M+Na-2H]-

424.23703

200.2

[M]+

403.26181

196.7

[M]-

403.26291

196.7

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

74116-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe