PubChemLite - 1h-indole-7-carboxylic acid, 3-[2-[(2r)-4-[(5-bromo-2-furanyl)carbonyl]-2-methyl-1-piperazinyl]-1,2-dioxoethyl]-, methyl ester (C22H20BrN3O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3C(=O)OC)C(=O)C4=CC=C(O4)Br

InChI

InChI=1S/C22H20BrN3O6/c1-12-11-25(20(28)16-6-7-17(23)32-16)8-9-26(12)21(29)19(27)15-10-24-18-13(15)4-3-5-14(18)22(30)31-2/h3-7,10,12,24H,8-9,11H2,1-2H3/t12-/m1/s1

InChIKey

WPWVGJKRRFBGOK-GFCCVEGCSA-N

Compound name

methyl 3-[2-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-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]+	502.06084	207.1
[M+Na]+	524.04278	215.4
[M-H]-	500.04628	216.4
[M+NH4]+	519.08738	216.0
[M+K]+	540.01672	206.5
[M+H-H2O]+	484.05082	205.5
[M+HCOO]-	546.05176	218.1
[M+CH3COO]-	560.06741	230.7
[M+Na-2H]-	522.02823	202.7
[M]+	501.05301	227.4
[M]-	501.05411	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.06084

207.1

[M+Na]+

524.04278

215.4

[M-H]-

500.04628

216.4

[M+NH4]+

519.08738

216.0

[M+K]+

540.01672

206.5

[M+H-H2O]+

484.05082

205.5

[M+HCOO]-

546.05176

218.1

[M+CH3COO]-

560.06741

230.7

[M+Na-2H]-

522.02823

202.7

[M]+

501.05301

227.4

[M]-

501.05411

227.4

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

1h-indole-7-carboxylic acid, 3-[2-[(2r)-4-[(5-bromo-2-furanyl)carbonyl]-2-methyl-1-piperazinyl]-1,2-dioxoethyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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