CID 16072388

(2r)-2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-1-phenyl-butan-2-ol

Structural Information

Molecular Formula
C29H29BrN2O4
SMILES
CN(C)CC[C@](C1=CC2=C(C=C1)OCO2)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
InChI
InChI=1S/C29H29BrN2O4/c1-32(2)14-13-29(33,21-9-12-25-26(17-21)36-18-35-25)27(19-7-5-4-6-8-19)23-16-20-15-22(30)10-11-24(20)31-28(23)34-3/h4-12,15-17,27,33H,13-14,18H2,1-3H3/t27?,29-/m0/s1
InChIKey
OWKPYVDTQNMMAM-ACEFPKFPSA-N
Compound name
(2R)-2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.13104 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.13832 232.4
[M+Na]+ 571.12026 238.4
[M-H]- 547.12376 244.7
[M+NH4]+ 566.16486 239.7
[M+K]+ 587.09420 230.4
[M+H-H2O]+ 531.12830 228.6
[M+HCOO]- 593.12924 243.7
[M+CH3COO]- 607.14489 240.5
[M+Na-2H]- 569.10571 234.1
[M]+ 548.13049 254.5
[M]- 548.13159 254.5
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.