Ivabradine (C27H36N2O5)

Structural Information

Molecular Formula

SMILES

CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC

InChI

InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1

InChIKey

ACRHBAYQBXXRTO-OAQYLSRUSA-N

Compound name

3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-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]+	469.269696	216.2
[M+Na]+	491.251638	219.2
[M-H]-	467.255144	224.3
[M+NH4]+	486.296243	219.2
[M+K]+	507.225578	224.0
[M+H-H2O]+	451.259680	202.6
[M+HCOO]-	513.260621	231.2
[M+CH3COO]-	527.276271	246.7
[M+Na-2H]-	489.237086	214.2
[M]+	468.26187142	229.5
[M]-	468.26296858	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.269696

216.2

[M+Na]+

491.251638

219.2

[M-H]-

467.255144

224.3

[M+NH4]+

486.296243

219.2

[M+K]+

507.225578

224.0

[M+H-H2O]+

451.259680

202.6

[M+HCOO]-

513.260621

231.2

[M+CH3COO]-

527.276271

246.7

[M+Na-2H]-

489.237086

214.2

[M]+

468.26187142

229.5

[M]-

468.26296858

229.5

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

Ivabradine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe