PubChemLite - 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-ylpyridin-3-yl)oxypropan-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]+	395.18663	194.9
[M+Na]+	417.16857	201.6
[M-H]-	393.17207	201.6
[M+NH4]+	412.21317	204.2
[M+K]+	433.14251	193.5
[M+H-H2O]+	377.17661	182.5
[M+HCOO]-	439.17755	212.2
[M+CH3COO]-	453.19320	203.1
[M+Na-2H]-	415.15402	198.9
[M]+	394.17880	194.8
[M]-	394.17990	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.18663

194.9

[M+Na]+

417.16857

201.6

[M-H]-

393.17207

201.6

[M+NH4]+

412.21317

204.2

[M+K]+

433.14251

193.5

[M+H-H2O]+

377.17661

182.5

[M+HCOO]-

439.17755

212.2

[M+CH3COO]-

453.19320

203.1

[M+Na-2H]-

415.15402

198.9

[M]+

394.17880

194.8

[M]-

394.17990

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

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