PubChemLite - Glovadalen (C24H27Cl2N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=C(C[C@@H](N1C(=O)CC3=C(C=CC4=C3C(=NN4C)Cl)Cl)CO)C(=CC=C2)C(C)(C)O

InChI

InChI=1S/C24H27Cl2N3O3/c1-13-15-6-5-7-18(24(2,3)32)16(15)10-14(12-30)29(13)21(31)11-17-19(25)8-9-20-22(17)23(26)27-28(20)4/h5-9,13-14,30,32H,10-12H2,1-4H3/t13-,14+/m0/s1

InChIKey

SVTDEVFVOSMAQQ-UONOGXRCSA-N

Compound name

2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

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]+	476.15022	216.1
[M+Na]+	498.13216	226.6
[M-H]-	474.13566	218.3
[M+NH4]+	493.17676	224.9
[M+K]+	514.10610	218.4
[M+H-H2O]+	458.14020	208.0
[M+HCOO]-	520.14114	216.9
[M+CH3COO]-	534.15679	233.9
[M+Na-2H]-	496.11761	213.3
[M]+	475.14239	222.2
[M]-	475.14349	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15022

216.1

[M+Na]+

498.13216

226.6

[M-H]-

474.13566

218.3

[M+NH4]+

493.17676

224.9

[M+K]+

514.10610

218.4

[M+H-H2O]+

458.14020

208.0

[M+HCOO]-

520.14114

216.9

[M+CH3COO]-

534.15679

233.9

[M+Na-2H]-

496.11761

213.3

[M]+

475.14239

222.2

[M]-

475.14349

222.2

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

Glovadalen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe