CID 162623631

Bafrekalant [inn]

Structural Information

Molecular Formula
C29H31ClN6O2
SMILES
CC(C)C1=CC=C(C=C1)C2=C(N3C=CC=NC3=N2)CN4C[C@H]5CC[C@@H](C4)N5C(=O)C6=C(C=CC(=N6)OC)Cl
InChI
InChI=1S/C29H31ClN6O2/c1-18(2)19-5-7-20(8-6-19)26-24(35-14-4-13-31-29(35)33-26)17-34-15-21-9-10-22(16-34)36(21)28(37)27-23(30)11-12-25(32-27)38-3/h4-8,11-14,18,21-22H,9-10,15-17H2,1-3H3/t21-,22+
InChIKey
VDKJCAWGDJJKNL-SZPZYZBQSA-N
Compound name
(3-chloro-6-methoxy-2-pyridinyl)-[(1R,5S)-3-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2197 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.226976 229.8
[M+Na]+ 553.208918 237.1
[M-H]- 529.212424 235.4
[M+NH4]+ 548.253523 233.4
[M+K]+ 569.182858 228.5
[M+H-H2O]+ 513.216960 215.8
[M+HCOO]- 575.217901 233.2
[M+CH3COO]- 589.233551 234.6
[M+Na-2H]- 551.194366 223.5
[M]+ 530.21915142 233.6
[M]- 530.22024858 233.6
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.