PubChemLite - Finerenone (C21H22N4O3)

Structural Information

Molecular Formula

SMILES

CCOC1=NC=C(C2=C1[C@@H](C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C

InChI

InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1

InChIKey

BTBHLEZXCOBLCY-QGZVFWFLSA-N

Compound name

(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-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]+	379.17648	194.4
[M+Na]+	401.15842	204.3
[M-H]-	377.16192	196.2
[M+NH4]+	396.20302	202.4
[M+K]+	417.13236	197.5
[M+H-H2O]+	361.16646	178.4
[M+HCOO]-	423.16740	207.0
[M+CH3COO]-	437.18305	232.3
[M+Na-2H]-	399.14387	193.2
[M]+	378.16865	190.4
[M]-	378.16975	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17648

194.4

[M+Na]+

401.15842

204.3

[M-H]-

377.16192

196.2

[M+NH4]+

396.20302

202.4

[M+K]+

417.13236

197.5

[M+H-H2O]+

361.16646

178.4

[M+HCOO]-

423.16740

207.0

[M+CH3COO]-

437.18305

232.3

[M+Na-2H]-

399.14387

193.2

[M]+

378.16865

190.4

[M]-

378.16975

190.4

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

Finerenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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