PubChemLite - Schembl6442503 (C24H22FN7O4)

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)CCO

InChI

InChI=1S/C24H22FN7O4/c25-18-7-6-16(22-27-29-32(28-22)12-13-33)20-19(18)17(14-26-20)21(34)24(36)31-10-8-30(9-11-31)23(35)15-4-2-1-3-5-15/h1-7,14,26,33H,8-13H2

InChIKey

CXKARKKOZODSDO-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[2-(2-hydroxyethyl)tetrazol-5-yl]-1H-indol-3-yl]ethane-1,2-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]+	492.17900	211.3
[M+Na]+	514.16094	217.1
[M-H]-	490.16444	213.8
[M+NH4]+	509.20554	211.0
[M+K]+	530.13488	209.6
[M+H-H2O]+	474.16898	198.1
[M+HCOO]-	536.16992	217.9
[M+CH3COO]-	550.18557	215.7
[M+Na-2H]-	512.14639	206.1
[M]+	491.17117	208.8
[M]-	491.17227	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17900

211.3

[M+Na]+

514.16094

217.1

[M-H]-

490.16444

213.8

[M+NH4]+

509.20554

211.0

[M+K]+

530.13488

209.6

[M+H-H2O]+

474.16898

198.1

[M+HCOO]-

536.16992

217.9

[M+CH3COO]-

550.18557

215.7

[M+Na-2H]-

512.14639

206.1

[M]+

491.17117

208.8

[M]-

491.17227

208.8

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

Schembl6442503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe