PubChemLite - Schembl6442026 (C26H22FN5O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=N4)C(=O)OC)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H22FN5O6/c1-14-13-31(24(34)15-6-4-3-5-7-15)10-11-32(14)25(35)21(33)17-12-28-20-16(8-9-18(27)19(17)20)22-29-23(38-30-22)26(36)37-2/h3-9,12,14,28H,10-11,13H2,1-2H3/t14-/m1/s1

InChIKey

ZUKZUJSPWNMRIU-CQSZACIVSA-N

Compound name

methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-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]+	520.16268	217.8
[M+Na]+	542.14462	223.7
[M-H]-	518.14812	224.7
[M+NH4]+	537.18922	218.3
[M+K]+	558.11856	219.7
[M+H-H2O]+	502.15266	205.9
[M+HCOO]-	564.15360	226.4
[M+CH3COO]-	578.16925	223.5
[M+Na-2H]-	540.13007	210.7
[M]+	519.15485	219.0
[M]-	519.15595	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.16268

217.8

[M+Na]+

542.14462

223.7

[M-H]-

518.14812

224.7

[M+NH4]+

537.18922

218.3

[M+K]+

558.11856

219.7

[M+H-H2O]+

502.15266

205.9

[M+HCOO]-

564.15360

226.4

[M+CH3COO]-

578.16925

223.5

[M+Na-2H]-

540.13007

210.7

[M]+

519.15485

219.0

[M]-

519.15595

219.0

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

Schembl6442026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe