PubChemLite - Schembl6445237 (C25H23FN6O4)

Structural Information

Molecular Formula

SMILES

CN(C)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/C25H23FN6O4/c1-30(2)25-28-22(29-36-25)16-8-9-18(26)19-17(14-27-20(16)19)21(33)24(35)32-12-10-31(11-13-32)23(34)15-6-4-3-5-7-15/h3-9,14,27H,10-13H2,1-2H3

InChIKey

YGRFJUKCGPFRDM-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-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]+	491.18376	212.3
[M+Na]+	513.16570	217.7
[M-H]-	489.16920	220.1
[M+NH4]+	508.21030	214.3
[M+K]+	529.13964	213.5
[M+H-H2O]+	473.17374	199.7
[M+HCOO]-	535.17468	223.4
[M+CH3COO]-	549.19033	218.5
[M+Na-2H]-	511.15115	207.3
[M]+	490.17593	212.1
[M]-	490.17703	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.18376

212.3

[M+Na]+

513.16570

217.7

[M-H]-

489.16920

220.1

[M+NH4]+

508.21030

214.3

[M+K]+

529.13964

213.5

[M+H-H2O]+

473.17374

199.7

[M+HCOO]-

535.17468

223.4

[M+CH3COO]-

549.19033

218.5

[M+Na-2H]-

511.15115

207.3

[M]+

490.17593

212.1

[M]-

490.17703

212.1

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

Schembl6445237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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