PubChemLite - Sephadex g 75 (C22H23FN4OS)

Structural Information

Molecular Formula

SMILES

CCC1=NC=C(S1)C2=CC(=C(C=C2)CC(C#N)NC(=O)C3C4CC(N3)C5C4C5)F

InChI

InChI=1S/C22H23FN4OS/c1-2-20-25-10-19(29-20)12-4-3-11(17(23)6-12)5-13(9-24)26-22(28)21-16-8-18(27-21)15-7-14(15)16/h3-4,6,10,13-16,18,21,27H,2,5,7-8H2,1H3,(H,26,28)

InChIKey

MBNDRKVILGAANK-UHFFFAOYSA-N

Compound name

N-[1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

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]+	411.16493	189.6
[M+Na]+	433.14687	204.9
[M-H]-	409.15037	195.5
[M+NH4]+	428.19147	201.2
[M+K]+	449.12081	191.6
[M+H-H2O]+	393.15491	180.2
[M+HCOO]-	455.15585	199.0
[M+CH3COO]-	469.17150	198.3
[M+Na-2H]-	431.13232	185.8
[M]+	410.15710	190.3
[M]-	410.15820	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.16493

189.6

[M+Na]+

433.14687

204.9

[M-H]-

409.15037

195.5

[M+NH4]+

428.19147

201.2

[M+K]+

449.12081

191.6

[M+H-H2O]+

393.15491

180.2

[M+HCOO]-

455.15585

199.0

[M+CH3COO]-

469.17150

198.3

[M+Na-2H]-

431.13232

185.8

[M]+

410.15710

190.3

[M]-

410.15820

190.3

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

Sephadex g 75

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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