PubChemLite - Debio 0932 (C22H30N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CNCCN1C2=C(C(=NC=C2)N)N=C1SC3=CC4=C(C=C3N(C)C)OCO4

InChI

InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)

InChIKey

RVJIQAYFTOPTKK-UHFFFAOYSA-N

Compound name

2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-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]+	443.22238	210.2
[M+Na]+	465.20432	218.7
[M-H]-	441.20782	218.2
[M+NH4]+	460.24892	219.6
[M+K]+	481.17826	216.1
[M+H-H2O]+	425.21236	202.5
[M+HCOO]-	487.21330	224.3
[M+CH3COO]-	501.22895	219.2
[M+Na-2H]-	463.18977	211.3
[M]+	442.21455	218.9
[M]-	442.21565	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.22238

210.2

[M+Na]+

465.20432

218.7

[M-H]-

441.20782

218.2

[M+NH4]+

460.24892

219.6

[M+K]+

481.17826

216.1

[M+H-H2O]+

425.21236

202.5

[M+HCOO]-

487.21330

224.3

[M+CH3COO]-

501.22895

219.2

[M+Na-2H]-

463.18977

211.3

[M]+

442.21455

218.9

[M]-

442.21565

218.9

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

Debio 0932

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe