PubChemLite - 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]+	469.26970	217.2
[M+Na]+	491.25164	222.9
[M+NH4]+	486.29624	218.6
[M+K]+	507.22558	218.5
[M-H]-	467.25514	217.7
[M+Na-2H]-	489.23709	216.8
[M]+	468.26187	217.1
[M]-	468.26297	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.26970

217.2

[M+Na]+

491.25164

222.9

[M+NH4]+

486.29624

218.6

[M+K]+

507.22558

218.5

[M-H]-

467.25514

217.7

[M+Na-2H]-

489.23709

216.8

[M]+

468.26187

217.1

[M]-

468.26297

217.1

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