PubChemLite - Cilobradine (C28H38N2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN2CCC[C@@H](C2)CN3CCC4=CC(=C(C=C4CC3=O)OC)OC)OC

InChI

InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3/t21-/m0/s1

InChIKey

OBUFMJDDZTXJPY-NRFANRHFSA-N

Compound name

3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-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]+	483.28536	221.2
[M+Na]+	505.26730	223.8
[M-H]-	481.27080	228.4
[M+NH4]+	500.31190	226.3
[M+K]+	521.24124	224.5
[M+H-H2O]+	465.27534	209.4
[M+HCOO]-	527.27628	232.4
[M+CH3COO]-	541.29193	240.4
[M+Na-2H]-	503.25275	217.3
[M]+	482.27753	220.5
[M]-	482.27863	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.28536

221.2

[M+Na]+

505.26730

223.8

[M-H]-

481.27080

228.4

[M+NH4]+

500.31190

226.3

[M+K]+

521.24124

224.5

[M+H-H2O]+

465.27534

209.4

[M+HCOO]-

527.27628

232.4

[M+CH3COO]-

541.29193

240.4

[M+Na-2H]-

503.25275

217.3

[M]+

482.27753

220.5

[M]-

482.27863

220.5

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

Cilobradine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe