PubChemLite - Schembl6441460 (C30H28FN7O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1CCC2=NOC(=N2)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6)C

InChI

InChI=1S/C30H28FN7O4/c1-18-16-19(2)38(34-18)11-10-24-33-28(42-35-24)21-8-9-23(31)25-22(17-32-26(21)25)27(39)30(41)37-14-12-36(13-15-37)29(40)20-6-4-3-5-7-20/h3-9,16-17,32H,10-15H2,1-2H3

InChIKey

GDULQMNNLCRLTF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-5-yl]-4-fluoro-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]+	570.22598	229.0
[M+Na]+	592.20792	235.9
[M-H]-	568.21142	238.0
[M+NH4]+	587.25252	227.1
[M+K]+	608.18186	229.4
[M+H-H2O]+	552.21596	216.5
[M+HCOO]-	614.21690	237.5
[M+CH3COO]-	628.23255	234.0
[M+Na-2H]-	590.19337	219.1
[M]+	569.21815	231.2
[M]-	569.21925	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.22598

229.0

[M+Na]+

592.20792

235.9

[M-H]-

568.21142

238.0

[M+NH4]+

587.25252

227.1

[M+K]+

608.18186

229.4

[M+H-H2O]+

552.21596

216.5

[M+HCOO]-

614.21690

237.5

[M+CH3COO]-

628.23255

234.0

[M+Na-2H]-

590.19337

219.1

[M]+

569.21815

231.2

[M]-

569.21925

231.2

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

Schembl6441460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe