PubChemLite - Ds-2248 (C20H23N7O2S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C(=C1OC)C)CN2C3=C4C(=N2)C=C(CSC4=NC(=N3)N)CC(=O)NC

InChI

InChI=1S/C20H23N7O2S/c1-10-7-23-14(11(2)17(10)29-4)8-27-18-16-13(26-27)5-12(6-15(28)22-3)9-30-19(16)25-20(21)24-18/h5,7H,6,8-9H2,1-4H3,(H,22,28)(H2,21,24,25)

InChIKey

GRBFSGXSMHPNMC-UHFFFAOYSA-N

Compound name

2-[6-amino-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide

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]+	426.17068	207.7
[M+Na]+	448.15262	217.9
[M-H]-	424.15612	212.1
[M+NH4]+	443.19722	215.6
[M+K]+	464.12656	216.3
[M+H-H2O]+	408.16066	196.8
[M+HCOO]-	470.16160	219.7
[M+CH3COO]-	484.17725	215.6
[M+Na-2H]-	446.13807	207.9
[M]+	425.16285	212.5
[M]-	425.16395	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.17068

207.7

[M+Na]+

448.15262

217.9

[M-H]-

424.15612

212.1

[M+NH4]+

443.19722

215.6

[M+K]+

464.12656

216.3

[M+H-H2O]+

408.16066

196.8

[M+HCOO]-

470.16160

219.7

[M+CH3COO]-

484.17725

215.6

[M+Na-2H]-

446.13807

207.9

[M]+

425.16285

212.5

[M]-

425.16395

212.5

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

Ds-2248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe