PubChemLite - Schembl6441166 (C29H29FN6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=N4)NC5CCCC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C29H29FN6O4/c1-17-16-35(27(38)18-7-3-2-4-8-18)13-14-36(17)28(39)25(37)21-15-31-24-20(11-12-22(30)23(21)24)26-33-29(40-34-26)32-19-9-5-6-10-19/h2-4,7-8,11-12,15,17,19,31H,5-6,9-10,13-14,16H2,1H3,(H,32,33,34)/t17-/m1/s1

InChIKey

SVRJAPMHDVLLAY-QGZVFWFLSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(cyclopentylamino)-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]+	545.23073	221.7
[M+Na]+	567.21267	224.8
[M-H]-	543.21617	231.5
[M+NH4]+	562.25727	222.6
[M+K]+	583.18661	219.7
[M+H-H2O]+	527.22071	210.0
[M+HCOO]-	589.22165	230.4
[M+CH3COO]-	603.23730	226.4
[M+Na-2H]-	565.19812	212.0
[M]+	544.22290	218.1
[M]-	544.22400	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.23073

221.7

[M+Na]+

567.21267

224.8

[M-H]-

543.21617

231.5

[M+NH4]+

562.25727

222.6

[M+K]+

583.18661

219.7

[M+H-H2O]+

527.22071

210.0

[M+HCOO]-

589.22165

230.4

[M+CH3COO]-

603.23730

226.4

[M+Na-2H]-

565.19812

212.0

[M]+

544.22290

218.1

[M]-

544.22400

218.1

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

Schembl6441166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe