PubChemLite - Schembl6445777 (C24H21FN6O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H21FN6O3/c1-14-27-22(29-28-14)16-7-8-18(25)19-17(13-26-20(16)19)21(32)24(34)31-11-9-30(10-12-31)23(33)15-5-3-2-4-6-15/h2-8,13,26H,9-12H2,1H3,(H,27,28,29)

InChIKey

BMDHNYLKCAEYAP-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

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]+	461.17320	206.7
[M+Na]+	483.15514	213.0
[M-H]-	459.15864	210.3
[M+NH4]+	478.19974	209.2
[M+K]+	499.12908	204.9
[M+H-H2O]+	443.16318	194.0
[M+HCOO]-	505.16412	214.6
[M+CH3COO]-	519.17977	212.0
[M+Na-2H]-	481.14059	201.1
[M]+	460.16537	202.5
[M]-	460.16647	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17320

206.7

[M+Na]+

483.15514

213.0

[M-H]-

459.15864

210.3

[M+NH4]+

478.19974

209.2

[M+K]+

499.12908

204.9

[M+H-H2O]+

443.16318

194.0

[M+HCOO]-

505.16412

214.6

[M+CH3COO]-

519.17977

212.0

[M+Na-2H]-

481.14059

201.1

[M]+

460.16537

202.5

[M]-

460.16647

202.5

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

Schembl6445777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe