PubChemLite - Bay-y-5959 (C26H24N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C([C@H](C(=C(N1)N)C(=O)OC(C)C)C2=C3C=C(C=NC3=CC=C2)C4=CC=CC=C4)C#N

InChI

InChI=1S/C26H24N4O2/c1-15(2)32-26(31)24-23(21(13-27)16(3)30-25(24)28)19-10-7-11-22-20(19)12-18(14-29-22)17-8-5-4-6-9-17/h4-12,14-15,23,30H,28H2,1-3H3/t23-/m1/s1

InChIKey

PHJVBZVDUNTGNR-HSZRJFAPSA-N

Compound name

propan-2-yl (4R)-2-amino-5-cyano-6-methyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate

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]+	425.19718	211.9
[M+Na]+	447.17912	220.3
[M-H]-	423.18262	215.1
[M+NH4]+	442.22372	217.2
[M+K]+	463.15306	210.7
[M+H-H2O]+	407.18716	194.3
[M+HCOO]-	469.18810	222.6
[M+CH3COO]-	483.20375	217.0
[M+Na-2H]-	445.16457	209.6
[M]+	424.18935	204.5
[M]-	424.19045	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19718

211.9

[M+Na]+

447.17912

220.3

[M-H]-

423.18262

215.1

[M+NH4]+

442.22372

217.2

[M+K]+

463.15306

210.7

[M+H-H2O]+

407.18716

194.3

[M+HCOO]-

469.18810

222.6

[M+CH3COO]-

483.20375

217.0

[M+Na-2H]-

445.16457

209.6

[M]+

424.18935

204.5

[M]-

424.19045

204.5

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

Bay-y-5959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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