PubChemLite - Schembl6449927 (C26H25FN6O4)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=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/C26H25FN6O4/c1-15(2)29-26-30-23(31-37-26)17-8-9-19(27)20-18(14-28-21(17)20)22(34)25(36)33-12-10-32(11-13-33)24(35)16-6-4-3-5-7-16/h3-9,14-15,28H,10-13H2,1-2H3,(H,29,30,31)

InChIKey

YABZZPPPKXGCPI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(propan-2-ylamino)-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]+	505.19942	215.9
[M+Na]+	527.18136	220.4
[M-H]-	503.18486	222.4
[M+NH4]+	522.22596	216.8
[M+K]+	543.15530	215.5
[M+H-H2O]+	487.18940	203.6
[M+HCOO]-	549.19034	225.3
[M+CH3COO]-	563.20599	221.2
[M+Na-2H]-	525.16681	210.3
[M]+	504.19159	214.4
[M]-	504.19269	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19942

215.9

[M+Na]+

527.18136

220.4

[M-H]-

503.18486

222.4

[M+NH4]+

522.22596

216.8

[M+K]+

543.15530

215.5

[M+H-H2O]+

487.18940

203.6

[M+HCOO]-

549.19034

225.3

[M+CH3COO]-

563.20599

221.2

[M+Na-2H]-

525.16681

210.3

[M]+

504.19159

214.4

[M]-

504.19269

214.4

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

Schembl6449927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe