PubChemLite - Fulvestrant (C32H47F5O3S)

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)CCCC(C(F)(F)F)(F)F

InChI

InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)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+,41?/m1/s1

InChIKey

VWUXBMIQPBEWFH-WCCTWKNTSA-N

Compound name

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)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]+	607.32388	248.1
[M+Na]+	629.30582	248.9
[M-H]-	605.30932	240.6
[M+NH4]+	624.35042	256.3
[M+K]+	645.27976	240.4
[M+H-H2O]+	589.31386	238.2
[M+HCOO]-	651.31480	240.7
[M+CH3COO]-	665.33045	257.1
[M+Na-2H]-	627.29127	241.3
[M]+	606.31605	243.5
[M]-	606.31715	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.32388

248.1

[M+Na]+

629.30582

248.9

[M-H]-

605.30932

240.6

[M+NH4]+

624.35042

256.3

[M+K]+

645.27976

240.4

[M+H-H2O]+

589.31386

238.2

[M+HCOO]-

651.31480

240.7

[M+CH3COO]-

665.33045

257.1

[M+Na-2H]-

627.29127

241.3

[M]+

606.31605

243.5

[M]-

606.31715

243.5

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

Fulvestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe