PubChemLite - Methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxo-acetyl]-1h-indole-7-carboxylate (C24H20F3N3O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC2=C1NC=C2C(=O)C(=O)N3CCN(CC3C(F)(F)F)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H20F3N3O5/c1-35-23(34)16-9-5-8-15-17(12-28-19(15)16)20(31)22(33)30-11-10-29(13-18(30)24(25,26)27)21(32)14-6-3-2-4-7-14/h2-9,12,18,28H,10-11,13H2,1H3

InChIKey

LKFNHWFZZWMPMU-UHFFFAOYSA-N

Compound name

methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-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]+	488.14278	210.3
[M+Na]+	510.12472	215.5
[M-H]-	486.12822	211.9
[M+NH4]+	505.16932	214.4
[M+K]+	526.09866	210.2
[M+H-H2O]+	470.13276	197.7
[M+HCOO]-	532.13370	217.3
[M+CH3COO]-	546.14935	233.3
[M+Na-2H]-	508.11017	206.3
[M]+	487.13495	206.1
[M]-	487.13605	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.14278

210.3

[M+Na]+

510.12472

215.5

[M-H]-

486.12822

211.9

[M+NH4]+

505.16932

214.4

[M+K]+

526.09866

210.2

[M+H-H2O]+

470.13276

197.7

[M+HCOO]-

532.13370

217.3

[M+CH3COO]-

546.14935

233.3

[M+Na-2H]-

508.11017

206.3

[M]+

487.13495

206.1

[M]-

487.13605

206.1

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

Methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxo-acetyl]-1h-indole-7-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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