PubChemLite - Schembl6442411 (C28H27FN6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=N4)NC5CCC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C28H27FN6O4/c1-16-15-34(26(37)17-6-3-2-4-7-17)12-13-35(16)27(38)24(36)20-14-30-23-19(10-11-21(29)22(20)23)25-32-28(39-33-25)31-18-8-5-9-18/h2-4,6-7,10-11,14,16,18,30H,5,8-9,12-13,15H2,1H3,(H,31,32,33)/t16-/m1/s1

InChIKey

PPMYIJXFIFITKI-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(cyclobutylamino)-1,2,4-oxadiazol-3-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]+	531.21504	222.8
[M+Na]+	553.19698	224.9
[M-H]-	529.20048	230.9
[M+NH4]+	548.24158	216.3
[M+K]+	569.17092	223.0
[M+H-H2O]+	513.20502	204.2
[M+HCOO]-	575.20596	230.2
[M+CH3COO]-	589.22161	226.5
[M+Na-2H]-	551.18243	215.1
[M]+	530.20721	227.9
[M]-	530.20831	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.21504

222.8

[M+Na]+

553.19698

224.9

[M-H]-

529.20048

230.9

[M+NH4]+

548.24158

216.3

[M+K]+

569.17092

223.0

[M+H-H2O]+

513.20502

204.2

[M+HCOO]-

575.20596

230.2

[M+CH3COO]-

589.22161

226.5

[M+Na-2H]-

551.18243

215.1

[M]+

530.20721

227.9

[M]-

530.20831

227.9

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

Schembl6442411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe