PubChemLite - Schembl6443731 (C23H20FN3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20FN3O5/c1-13-12-26(21(29)14-5-3-2-4-6-14)9-10-27(13)22(30)20(28)16-11-25-19-15(23(31)32)7-8-17(24)18(16)19/h2-8,11,13,25H,9-10,12H2,1H3,(H,31,32)/t13-/m1/s1

InChIKey

MRLZGBVMLIFYSO-CYBMUJFWSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid

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]+	438.14598	200.3
[M+Na]+	460.12792	205.9
[M-H]-	436.13142	203.5
[M+NH4]+	455.17252	206.0
[M+K]+	476.10186	200.3
[M+H-H2O]+	420.13596	189.6
[M+HCOO]-	482.13690	210.0
[M+CH3COO]-	496.15255	225.6
[M+Na-2H]-	458.11337	195.6
[M]+	437.13815	197.2
[M]-	437.13925	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14598

200.3

[M+Na]+

460.12792

205.9

[M-H]-

436.13142

203.5

[M+NH4]+

455.17252

206.0

[M+K]+

476.10186

200.3

[M+H-H2O]+

420.13596

189.6

[M+HCOO]-

482.13690

210.0

[M+CH3COO]-

496.15255

225.6

[M+Na-2H]-

458.11337

195.6

[M]+

437.13815

197.2

[M]-

437.13925

197.2

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

Schembl6443731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe