PubChemLite - Tbaj-587 (C30H33BrFN3O5)

Structural Information

Molecular Formula

SMILES

CN(C)CC[C@@](C1=CC(=NC(=C1)OC)OC)([C@H](C2=C(C(=CC=C2)OC)F)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O

InChI

InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1

InChIKey

JJEGOJPMKLRSPJ-POURPWNDSA-N

Compound name

(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	614.16603	241.5
[M+Na]+	636.14797	245.1
[M+NH4]+	631.19257	242.0
[M+K]+	652.12191	244.0
[M-H]-	612.15147	243.2
[M+Na-2H]-	634.13342	243.5
[M]+	613.15820	241.4
[M]-	613.15930	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.16603

241.5

[M+Na]+

636.14797

245.1

[M+NH4]+

631.19257

242.0

[M+K]+

652.12191

244.0

[M-H]-

612.15147

243.2

[M+Na-2H]-

634.13342

243.5

[M]+

613.15820

241.4

[M]-

613.15930

241.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tbaj-587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe