PubChemLite - Unii-13b48i9dyt (C20H26FNO2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/C[18F]

InChI

InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16-,17+,18+,19-/m0/s1/i21-1

InChIKey

XZWRXMFAFBSAJC-INCYSKAQSA-N

Compound name

methyl (1R,2S,3S,5S)-8-[(E)-4-(18F)fluoranylbut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

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]+	331.20458	182.2
[M+Na]+	353.18652	187.7
[M-H]-	329.19002	184.6
[M+NH4]+	348.23112	198.3
[M+K]+	369.16046	182.3
[M+H-H2O]+	313.19456	173.6
[M+HCOO]-	375.19550	196.4
[M+CH3COO]-	389.21115	211.9
[M+Na-2H]-	351.17197	179.7
[M]+	330.19675	180.7
[M]-	330.19785	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.20458

182.2

[M+Na]+

353.18652

187.7

[M-H]-

329.19002

184.6

[M+NH4]+

348.23112

198.3

[M+K]+

369.16046

182.3

[M+H-H2O]+

313.19456

173.6

[M+HCOO]-

375.19550

196.4

[M+CH3COO]-

389.21115

211.9

[M+Na-2H]-

351.17197

179.7

[M]+

330.19675

180.7

[M]-

330.19785

180.7

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

Unii-13b48i9dyt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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