PubChemLite - Fluoroestradiol f-18 (C18H23FO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)[18F])CCC4=C3C=CC(=C4)O

InChI

InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i19-1

InChIKey

KDLLNMRYZGUVMA-ZYMZXAKXSA-N

Compound name

(8R,9S,13S,14S,16R,17R)-16-(18F)fluoranyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	290.17803	168.3
[M+Na]+	312.15997	175.5
[M-H]-	288.16347	170.0
[M+NH4]+	307.20457	189.8
[M+K]+	328.13391	168.9
[M+H-H2O]+	272.16801	161.9
[M+HCOO]-	334.16895	178.7
[M+CH3COO]-	348.18460	178.0
[M+Na-2H]-	310.14542	169.1
[M]+	289.17020	161.4
[M]-	289.17130	161.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

290.17803

168.3

[M+Na]+

312.15997

175.5

[M-H]-

288.16347

170.0

[M+NH4]+

307.20457

189.8

[M+K]+

328.13391

168.9

[M+H-H2O]+

272.16801

161.9

[M+HCOO]-

334.16895

178.7

[M+CH3COO]-

348.18460

178.0

[M+Na-2H]-

310.14542

169.1

[M]+

289.17020

161.4

[M]-

289.17130

161.4

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

Fluoroestradiol f-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe