PubChemLite - Pmpbb3 f-18 (C20H20FN3O2S)

Structural Information

Molecular Formula

SMILES

CNC1=NC=C(C=C1)/C=C/C=C/C2=NC3=C(S2)C=C(C=C3)OCC(C[18F])O

InChI

InChI=1S/C20H20FN3O2S/c1-22-19-9-6-14(12-23-19)4-2-3-5-20-24-17-8-7-16(10-18(17)27-20)26-13-15(25)11-21/h2-10,12,15,25H,11,13H2,1H3,(H,22,23)/b4-2+,5-3+/i21-1

InChIKey

XXNYLYXTRMQXJS-CDLXMPELSA-N

Compound name

1-(18F)fluoranyl-3-[[2-[(1E,3E)-4-[6-(methylamino)pyridin-3-yl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol

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]+	385.13585	188.9
[M+Na]+	407.11779	197.3
[M-H]-	383.12129	191.6
[M+NH4]+	402.16239	200.6
[M+K]+	423.09173	189.4
[M+H-H2O]+	367.12583	179.4
[M+HCOO]-	429.12677	204.0
[M+CH3COO]-	443.14242	216.6
[M+Na-2H]-	405.10324	189.3
[M]+	384.12802	192.9
[M]-	384.12912	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.13585

188.9

[M+Na]+

407.11779

197.3

[M-H]-

383.12129

191.6

[M+NH4]+

402.16239

200.6

[M+K]+

423.09173

189.4

[M+H-H2O]+

367.12583

179.4

[M+HCOO]-

429.12677

204.0

[M+CH3COO]-

443.14242

216.6

[M+Na-2H]-

405.10324

189.3

[M]+

384.12802

192.9

[M]-

384.12912

192.9

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

Pmpbb3 f-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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