PubChemLite - Schembl6440957 (C30H24FN7O5)

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)O

InChI

InChI=1S/C30H24FN7O5/c31-23-11-10-21(27-33-35-38(34-27)17-18-6-8-20(9-7-18)30(42)43)25-24(23)22(16-32-25)26(39)29(41)37-14-12-36(13-15-37)28(40)19-4-2-1-3-5-19/h1-11,16,32H,12-15,17H2,(H,42,43)

InChIKey

RDBNSERGGGMYMW-UHFFFAOYSA-N

Compound name

4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic 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]+	582.18958	227.2
[M+Na]+	604.17152	231.2
[M-H]-	580.17502	232.9
[M+NH4]+	599.21612	222.4
[M+K]+	620.14546	223.7
[M+H-H2O]+	564.17956	213.2
[M+HCOO]-	626.18050	232.0
[M+CH3COO]-	640.19615	230.0
[M+Na-2H]-	602.15697	220.5
[M]+	581.18175	224.5
[M]-	581.18285	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.18958

227.2

[M+Na]+

604.17152

231.2

[M-H]-

580.17502

232.9

[M+NH4]+

599.21612

222.4

[M+K]+

620.14546

223.7

[M+H-H2O]+

564.17956

213.2

[M+HCOO]-

626.18050

232.0

[M+CH3COO]-

640.19615

230.0

[M+Na-2H]-

602.15697

220.5

[M]+

581.18175

224.5

[M]-

581.18285

224.5

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

Schembl6440957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe