PubChemLite - Tbaj-876 (C31H37BrN4O7)

Structural Information

Molecular Formula

SMILES

CN(C)CC[C@@](C1=CC(=NC(=C1)OC)OC)([C@H](C2=CC(=NC(=C2OC)OC)OC)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O

InChI

InChI=1S/C31H37BrN4O7/c1-36(2)12-11-31(37,19-15-24(38-3)34-25(16-19)39-4)27(21-17-26(40-5)35-30(43-8)28(21)41-6)22-14-18-13-20(32)9-10-23(18)33-29(22)42-7/h9-10,13-17,27,37H,11-12H2,1-8H3/t27-,31-/m1/s1

InChIKey

HHDDKDPLFXIPBX-DLFZDVPBSA-N

Compound name

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)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]+	657.19188	248.3
[M+Na]+	679.17382	254.2
[M-H]-	655.17732	256.7
[M+NH4]+	674.21842	249.0
[M+K]+	695.14776	246.2
[M+H-H2O]+	639.18186	240.9
[M+HCOO]-	701.18280	258.9
[M+CH3COO]-	715.19845	268.7
[M+Na-2H]-	677.15927	248.7
[M]+	656.18405	277.2
[M]-	656.18515	277.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.19188

248.3

[M+Na]+

679.17382

254.2

[M-H]-

655.17732

256.7

[M+NH4]+

674.21842

249.0

[M+K]+

695.14776

246.2

[M+H-H2O]+

639.18186

240.9

[M+HCOO]-

701.18280

258.9

[M+CH3COO]-

715.19845

268.7

[M+Na-2H]-

677.15927

248.7

[M]+

656.18405

277.2

[M]-

656.18515

277.2

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

Tbaj-876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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