PubChemLite - Schembl6441228 (C25H23FN6O4)

Structural Information

Molecular Formula

SMILES

CNCC1=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/c1-27-14-19-29-23(30-36-19)16-7-8-18(26)20-17(13-28-21(16)20)22(33)25(35)32-11-9-31(10-12-32)24(34)15-5-3-2-4-6-15/h2-8,13,27-28H,9-12,14H2,1H3

InChIKey

VPWCYUJTAACEMT-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-1,2,4-oxadiazol-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]+	491.18376	212.5
[M+Na]+	513.16570	217.8
[M-H]-	489.16920	219.0
[M+NH4]+	508.21030	214.0
[M+K]+	529.13964	212.4
[M+H-H2O]+	473.17374	199.9
[M+HCOO]-	535.17468	223.1
[M+CH3COO]-	549.19033	218.2
[M+Na-2H]-	511.15115	208.1
[M]+	490.17593	211.1
[M]-	490.17703	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.18376

212.5

[M+Na]+

513.16570

217.8

[M-H]-

489.16920

219.0

[M+NH4]+

508.21030

214.0

[M+K]+

529.13964

212.4

[M+H-H2O]+

473.17374

199.9

[M+HCOO]-

535.17468

223.1

[M+CH3COO]-

549.19033

218.2

[M+Na-2H]-

511.15115

208.1

[M]+

490.17593

211.1

[M]-

490.17703

211.1

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

Schembl6441228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe