PubChemLite - Dcfpyl f-18 (C18H23FN4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC=C1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)[18F]

InChI

InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1

InChIKey

OLWVRJUNLXQDSP-MVBOSPHXSA-N

Compound name

(2S)-2-[[(1S)-1-carboxy-5-[(6-(18F)fluoranylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic 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]+	442.15981	196.6
[M+Na]+	464.14175	195.6
[M-H]-	440.14525	192.4
[M+NH4]+	459.18635	200.1
[M+K]+	480.11569	195.8
[M+H-H2O]+	424.14979	186.6
[M+HCOO]-	486.15073	210.2
[M+CH3COO]-	500.16638	231.8
[M+Na-2H]-	462.12720	191.7
[M]+	441.15198	194.8
[M]-	441.15308	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15981

196.6

[M+Na]+

464.14175

195.6

[M-H]-

440.14525

192.4

[M+NH4]+

459.18635

200.1

[M+K]+

480.11569

195.8

[M+H-H2O]+

424.14979

186.6

[M+HCOO]-

486.15073

210.2

[M+CH3COO]-

500.16638

231.8

[M+Na-2H]-

462.12720

191.7

[M]+

441.15198

194.8

[M]-

441.15308

194.8

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

Dcfpyl f-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe