PubChemLite - Schembl6443694 (C25H21FN6O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC(=NO1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H21FN6O5/c1-27-22(34)23-29-21(30-37-23)15-7-8-17(26)18-16(13-28-19(15)18)20(33)25(36)32-11-9-31(10-12-32)24(35)14-5-3-2-4-6-14/h2-8,13,28H,9-12H2,1H3,(H,27,34)

InChIKey

NHSPUYLBHKBJIZ-UHFFFAOYSA-N

Compound name

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

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]+	505.16301	213.2
[M+Na]+	527.14495	218.2
[M-H]-	503.14845	220.0
[M+NH4]+	522.18955	213.9
[M+K]+	543.11889	213.7
[M+H-H2O]+	487.15299	201.2
[M+HCOO]-	549.15393	223.2
[M+CH3COO]-	563.16958	218.8
[M+Na-2H]-	525.13040	208.4
[M]+	504.15518	212.0
[M]-	504.15628	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.16301

213.2

[M+Na]+

527.14495

218.2

[M-H]-

503.14845

220.0

[M+NH4]+

522.18955

213.9

[M+K]+

543.11889

213.7

[M+H-H2O]+

487.15299

201.2

[M+HCOO]-

549.15393

223.2

[M+CH3COO]-

563.16958

218.8

[M+Na-2H]-

525.13040

208.4

[M]+

504.15518

212.0

[M]-

504.15628

212.0

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

Schembl6443694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe