Alpha-amylase from aspergillus oryzae (C20H16ClF5N4O3)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C(=C1Cl)C(=O)C(=O)NC2(CCC2)C(F)(F)F)F)C(NC3=CC(=C(C=C3)F)C#N)O

InChI

InChI=1S/C20H16ClF5N4O3/c1-30-14(17(32)28-10-3-4-11(22)9(7-10)8-27)13(23)12(16(30)21)15(31)18(33)29-19(5-2-6-19)20(24,25)26/h3-4,7,17,28,32H,2,5-6H2,1H3,(H,29,33)

InChIKey

SOBFOUWHRAWBAW-UHFFFAOYSA-N

Compound name

2-[2-chloro-5-[(3-cyano-4-fluoroanilino)-hydroxymethyl]-4-fluoro-1-methylpyrrol-3-yl]-2-oxo-N-[1-(trifluoromethyl)cyclobutyl]acetamide

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]+	491.090376	206.2
[M+Na]+	513.072318	213.3
[M-H]-	489.075824	205.7
[M+NH4]+	508.116923	208.3
[M+K]+	529.046258	210.7
[M+H-H2O]+	473.080360	184.7
[M+HCOO]-	535.081301	211.0
[M+CH3COO]-	549.096951	246.8
[M+Na-2H]-	511.057766	200.3
[M]+	490.08255142	204.6
[M]-	490.08364858	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.090376

206.2

[M+Na]+

513.072318

213.3

[M-H]-

489.075824

205.7

[M+NH4]+

508.116923

208.3

[M+K]+

529.046258

210.7

[M+H-H2O]+

473.080360

184.7

[M+HCOO]-

535.081301

211.0

[M+CH3COO]-

549.096951

246.8

[M+Na-2H]-

511.057766

200.3

[M]+

490.08255142

204.6

[M]-

490.08364858

204.6

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

Alpha-amylase from aspergillus oryzae

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe