PubChemLite - Schembl6442227 (C26H22FN5O6)

Structural Information

Molecular Formula

SMILES

COC(=O)CC1=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/C26H22FN5O6/c1-37-20(33)13-19-29-24(30-38-19)16-7-8-18(27)21-17(14-28-22(16)21)23(34)26(36)32-11-9-31(10-12-32)25(35)15-5-3-2-4-6-15/h2-8,14,28H,9-13H2,1H3

InChIKey

FWGUEGWCNZIVCO-UHFFFAOYSA-N

Compound name

methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetate

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	216.6
[M+Na]+	542.14462	221.6
[M-H]-	518.14812	223.1
[M+NH4]+	537.18922	216.8
[M+K]+	558.11856	217.7
[M+H-H2O]+	502.15266	204.4
[M+HCOO]-	564.15360	225.3
[M+CH3COO]-	578.16925	222.0
[M+Na-2H]-	540.13007	210.3
[M]+	519.15485	217.4
[M]-	519.15595	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.16268

216.6

[M+Na]+

542.14462

221.6

[M-H]-

518.14812

223.1

[M+NH4]+

537.18922

216.8

[M+K]+

558.11856

217.7

[M+H-H2O]+

502.15266

204.4

[M+HCOO]-

564.15360

225.3

[M+CH3COO]-

578.16925

222.0

[M+Na-2H]-

540.13007

210.3

[M]+

519.15485

217.4

[M]-

519.15595

217.4

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

Schembl6442227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe