PubChemLite - Schembl6442303 (C32H25FN8O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NN(N=N5)CCN6C(=O)C7=CC=CC=C7C6=O

InChI

InChI=1S/C32H25FN8O5/c33-24-11-10-22(28-35-37-41(36-28)17-16-40-30(44)20-8-4-5-9-21(20)31(40)45)26-25(24)23(18-34-26)27(42)32(46)39-14-12-38(13-15-39)29(43)19-6-2-1-3-7-19/h1-11,18,34H,12-17H2

InChIKey

QMDDUOLKCVGZPP-UHFFFAOYSA-N

Compound name

2-[2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]ethyl]isoindole-1,3-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]+	621.20048	236.2
[M+Na]+	643.18242	241.4
[M-H]-	619.18592	243.8
[M+NH4]+	638.22702	232.3
[M+K]+	659.15636	233.6
[M+H-H2O]+	603.19046	222.8
[M+HCOO]-	665.19140	240.6
[M+CH3COO]-	679.20705	238.9
[M+Na-2H]-	641.16787	225.9
[M]+	620.19265	235.3
[M]-	620.19375	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.20048

236.2

[M+Na]+

643.18242

241.4

[M-H]-

619.18592

243.8

[M+NH4]+

638.22702

232.3

[M+K]+

659.15636

233.6

[M+H-H2O]+

603.19046

222.8

[M+HCOO]-

665.19140

240.6

[M+CH3COO]-

679.20705

238.9

[M+Na-2H]-

641.16787

225.9

[M]+

620.19265

235.3

[M]-

620.19375

235.3

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

Schembl6442303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe