CID 49767246

1-(6-bromo-2-methoxy-3-quinolyl)-2-(1-naphthyl)-1-phenyl-5-pyrrolidin-1-yl-pentan-2-ol

Structural Information

Molecular Formula
C35H35BrN2O2
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCCN4CCCC4)(C5=CC=CC6=CC=CC=C65)O
InChI
InChI=1S/C35H35BrN2O2/c1-40-34-30(24-27-23-28(36)17-18-32(27)37-34)33(26-12-3-2-4-13-26)35(39,19-10-22-38-20-7-8-21-38)31-16-9-14-25-11-5-6-15-29(25)31/h2-6,9,11-18,23-24,33,39H,7-8,10,19-22H2,1H3
InChIKey
TYVOTFZXJPZRDG-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenyl-5-pyrrolidin-1-ylpentan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1882 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.19548 246.3
[M+Na]+ 617.17742 251.2
[M-H]- 593.18092 257.0
[M+NH4]+ 612.22202 252.1
[M+K]+ 633.15136 237.9
[M+H-H2O]+ 577.18546 240.9
[M+HCOO]- 639.18640 255.3
[M+CH3COO]- 653.20205 251.9
[M+Na-2H]- 615.16287 245.8
[M]+ 594.18765 263.1
[M]- 594.18875 263.1
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.