PubChemLite - Schembl6442545 (C29H25FN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NCC5=CC=CC=C5

InChI

InChI=1S/C29H25FN4O4/c30-23-12-11-21(27(36)32-17-19-7-3-1-4-8-19)25-24(23)22(18-31-25)26(35)29(38)34-15-13-33(14-16-34)28(37)20-9-5-2-6-10-20/h1-12,18,31H,13-17H2,(H,32,36)

InChIKey

KWIWUSZQJBXBDO-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-benzyl-4-fluoro-1H-indole-7-carboxamide

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]+	513.19328	219.4
[M+Na]+	535.17522	222.0
[M-H]-	511.17872	225.8
[M+NH4]+	530.21982	221.3
[M+K]+	551.14916	215.1
[M+H-H2O]+	495.18326	206.0
[M+HCOO]-	557.18420	230.3
[M+CH3COO]-	571.19985	223.9
[M+Na-2H]-	533.16067	215.8
[M]+	512.18545	214.7
[M]-	512.18655	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.19328

219.4

[M+Na]+

535.17522

222.0

[M-H]-

511.17872

225.8

[M+NH4]+

530.21982

221.3

[M+K]+

551.14916

215.1

[M+H-H2O]+

495.18326

206.0

[M+HCOO]-

557.18420

230.3

[M+CH3COO]-

571.19985

223.9

[M+Na-2H]-

533.16067

215.8

[M]+

512.18545

214.7

[M]-

512.18655

214.7

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

Schembl6442545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe