PubChemLite - Fulvestrant sulfone (C32H47F5O4S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F

InChI

InChI=1S/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1

InChIKey

NQYWBGDKCPOMGL-LSVBPWPTSA-N

Compound name

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-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]+	623.31878	251.4
[M+Na]+	645.30072	252.7
[M-H]-	621.30422	244.1
[M+NH4]+	640.34532	258.9
[M+K]+	661.27466	244.7
[M+H-H2O]+	605.30876	242.0
[M+HCOO]-	667.30970	243.8
[M+CH3COO]-	681.32535	258.3
[M+Na-2H]-	643.28617	247.9
[M]+	622.31095	247.7
[M]-	622.31205	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.31878

251.4

[M+Na]+

645.30072

252.7

[M-H]-

621.30422

244.1

[M+NH4]+

640.34532

258.9

[M+K]+

661.27466

244.7

[M+H-H2O]+

605.30876

242.0

[M+HCOO]-

667.30970

243.8

[M+CH3COO]-

681.32535

258.3

[M+Na-2H]-

643.28617

247.9

[M]+

622.31095

247.7

[M]-

622.31205

247.7

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

Fulvestrant sulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe