PubChemLite - Schembl6442082 (C29H27FN6O5)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)CC2=NOC(=N2)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C29H27FN6O5/c30-21-9-8-19(27-32-22(33-41-27)16-23(37)34-10-4-5-11-34)25-24(21)20(17-31-25)26(38)29(40)36-14-12-35(13-15-36)28(39)18-6-2-1-3-7-18/h1-3,6-9,17,31H,4-5,10-16H2

InChIKey

SRZNRTRHNQAIAV-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-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]+	559.20998	222.1
[M+Na]+	581.19192	224.7
[M-H]-	557.19542	230.6
[M+NH4]+	576.23652	220.8
[M+K]+	597.16586	220.3
[M+H-H2O]+	541.19996	210.0
[M+HCOO]-	603.20090	227.8
[M+CH3COO]-	617.21655	226.0
[M+Na-2H]-	579.17737	211.1
[M]+	558.20215	219.0
[M]-	558.20325	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.20998

222.1

[M+Na]+

581.19192

224.7

[M-H]-

557.19542

230.6

[M+NH4]+

576.23652

220.8

[M+K]+

597.16586

220.3

[M+H-H2O]+

541.19996

210.0

[M+HCOO]-

603.20090

227.8

[M+CH3COO]-

617.21655

226.0

[M+Na-2H]-

579.17737

211.1

[M]+

558.20215

219.0

[M]-

558.20325

219.0

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

Schembl6442082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe