PubChemLite - (18f)mni-444 (C24H26FN9O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5)C6=CC=C(C=C6)OCC[18F]

InChI

InChI=1S/C24H26FN9O2/c25-7-15-35-18-5-3-17(4-6-18)32-11-8-31(9-12-32)10-13-33-22-19(16-27-33)23-28-21(20-2-1-14-36-20)30-34(23)24(26)29-22/h1-6,14,16H,7-13,15H2,(H2,26,29)/i25-1

InChIKey

QKAGUODENRFONW-FNNGWQQSSA-N

Compound name

10-[2-[4-[4-(2-(18F)fluoranylethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

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]+	491.22918	209.3
[M+Na]+	513.21112	218.8
[M-H]-	489.21462	215.3
[M+NH4]+	508.25572	211.0
[M+K]+	529.18506	211.4
[M+H-H2O]+	473.21916	195.8
[M+HCOO]-	535.22010	221.0
[M+CH3COO]-	549.23575	215.8
[M+Na-2H]-	511.19657	205.7
[M]+	490.22135	212.4
[M]-	490.22245	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22918

209.3

[M+Na]+

513.21112

218.8

[M-H]-

489.21462

215.3

[M+NH4]+

508.25572

211.0

[M+K]+

529.18506

211.4

[M+H-H2O]+

473.21916

195.8

[M+HCOO]-

535.22010

221.0

[M+CH3COO]-

549.23575

215.8

[M+Na-2H]-

511.19657

205.7

[M]+

490.22135

212.4

[M]-

490.22245

212.5

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

(18f)mni-444

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe