CID 132999

Ivabradine

Structural Information

Molecular Formula
C27H36N2O5
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

compound 2d structure
7
Annotation Hits

1324
References

4938
Patents

468.26242 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.26970 216.2
[M+Na]+ 491.25164 219.2
[M-H]- 467.25514 224.3
[M+NH4]+ 486.29624 219.2
[M+K]+ 507.22558 224.0
[M+H-H2O]+ 451.25968 202.6
[M+HCOO]- 513.26062 231.2
[M+CH3COO]- 527.27627 246.7
[M+Na-2H]- 489.23709 214.2
[M]+ 468.26187 229.5
[M]- 468.26297 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.