CID 49767252

1-(6-bromo-2-methoxy-3-quinolyl)-4-morpholino-1,2-diphenyl-butan-2-ol

Structural Information

Molecular Formula
C30H31BrN2O3
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4CCOCC4)(C5=CC=CC=C5)O
InChI
InChI=1S/C30H31BrN2O3/c1-35-29-26(21-23-20-25(31)12-13-27(23)32-29)28(22-8-4-2-5-9-22)30(34,24-10-6-3-7-11-24)14-15-33-16-18-36-19-17-33/h2-13,20-21,28,34H,14-19H2,1H3
InChIKey
CASNIHQHDIDRFM-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-4-morpholin-4-yl-1,2-diphenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

546.1518 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.15908 229.6
[M+Na]+ 569.14102 233.2
[M-H]- 545.14452 239.2
[M+NH4]+ 564.18562 233.1
[M+K]+ 585.11496 222.1
[M+H-H2O]+ 529.14906 223.8
[M+HCOO]- 591.15000 236.6
[M+CH3COO]- 605.16565 235.4
[M+Na-2H]- 567.12647 231.7
[M]+ 546.15125 244.7
[M]- 546.15235 244.7
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

patents stripe