Ns00072744 (C25H22N4O)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)[C@H](C=N2)C[C@@H](COC3=CN=CC(=C3)C4=CC5=C(C=C4)C=NC=C5)N

InChI

InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1

InChIKey

BUCZDJYEOAQTHL-VXKWHMMOSA-N

Compound name

(2S)-1-[(3R)-3H-indol-3-yl]-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine

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]+	395.186626	194.9
[M+Na]+	417.168568	201.6
[M-H]-	393.172074	201.6
[M+NH4]+	412.213173	204.2
[M+K]+	433.142508	193.5
[M+H-H2O]+	377.176610	182.5
[M+HCOO]-	439.177551	212.2
[M+CH3COO]-	453.193201	203.1
[M+Na-2H]-	415.154016	198.9
[M]+	394.17880142	194.8
[M]-	394.17989858	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.186626

194.9

[M+Na]+

417.168568

201.6

[M-H]-

393.172074

201.6

[M+NH4]+

412.213173

204.2

[M+K]+

433.142508

193.5

[M+H-H2O]+

377.176610

182.5

[M+HCOO]-

439.177551

212.2

[M+CH3COO]-

453.193201

203.1

[M+Na-2H]-

415.154016

198.9

[M]+

394.17880142

194.8

[M]-

394.17989858

194.8

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

Ns00072744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe