PubChemLite - Schembl6441372 (C30H25FN8O4)

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)CC6=CC=C(C=C6)C(=O)N

InChI

InChI=1S/C30H25FN8O4/c31-23-11-10-21(28-34-36-39(35-28)17-18-6-8-19(9-7-18)27(32)41)25-24(23)22(16-33-25)26(40)30(43)38-14-12-37(13-15-38)29(42)20-4-2-1-3-5-20/h1-11,16,33H,12-15,17H2,(H2,32,41)

InChIKey

TYSQDZQXYARIKN-UHFFFAOYSA-N

Compound name

4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzamide

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]+	581.20558	227.5
[M+Na]+	603.18752	231.6
[M-H]-	579.19102	234.1
[M+NH4]+	598.23212	223.1
[M+K]+	619.16146	223.6
[M+H-H2O]+	563.19556	213.4
[M+HCOO]-	625.19650	234.2
[M+CH3COO]-	639.21215	230.5
[M+Na-2H]-	601.17297	221.4
[M]+	580.19775	224.0
[M]-	580.19885	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.20558

227.5

[M+Na]+

603.18752

231.6

[M-H]-

579.19102

234.1

[M+NH4]+

598.23212

223.1

[M+K]+

619.16146

223.6

[M+H-H2O]+

563.19556

213.4

[M+HCOO]-

625.19650

234.2

[M+CH3COO]-

639.21215

230.5

[M+Na-2H]-

601.17297

221.4

[M]+

580.19775

224.0

[M]-

580.19885

224.0

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

Schembl6441372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe