PubChemLite - Schembl6449929 (C26H23FN6O6)

Structural Information

Molecular Formula

SMILES

COC(=O)CNC1=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/C26H23FN6O6/c1-38-19(34)14-29-26-30-23(31-39-26)16-7-8-18(27)20-17(13-28-21(16)20)22(35)25(37)33-11-9-32(10-12-33)24(36)15-5-3-2-4-6-15/h2-8,13,28H,9-12,14H2,1H3,(H,29,30,31)

InChIKey

NPCWSQFOWLFBHL-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]amino]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]+	535.17358	218.3
[M+Na]+	557.15552	222.3
[M-H]-	533.15902	225.0
[M+NH4]+	552.20012	217.6
[M+K]+	573.12946	218.7
[M+H-H2O]+	517.16356	206.1
[M+HCOO]-	579.16450	228.1
[M+CH3COO]-	593.18015	223.3
[M+Na-2H]-	555.14097	213.5
[M]+	534.16575	218.6
[M]-	534.16685	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.17358

218.3

[M+Na]+

557.15552

222.3

[M-H]-

533.15902

225.0

[M+NH4]+

552.20012

217.6

[M+K]+

573.12946

218.7

[M+H-H2O]+

517.16356

206.1

[M+HCOO]-

579.16450

228.1

[M+CH3COO]-

593.18015

223.3

[M+Na-2H]-

555.14097

213.5

[M]+

534.16575

218.6

[M]-

534.16685

218.6

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

Schembl6449929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe