CID 71315421

S-deoxo-6-oxo-fulvestrant

Structural Information

Molecular Formula
C32H45F5O3S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C(=O)C4=C3C=CC(=C4)O)CCCCCCCCCSCCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C32H45F5O3S/c1-30-17-15-23-22-12-11-21(38)20-25(22)29(40)24(28(23)26(30)13-14-27(30)39)10-7-5-3-2-4-6-8-18-41-19-9-16-31(33,34)32(35,36)37/h11-12,20,23-24,26-28,38-39H,2-10,13-19H2,1H3/t23-,24+,26+,27+,28+,30+/m1/s1
InChIKey
MGJKDKSBKCPJCM-GYKPOOFLSA-N
Compound name
(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.30096 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30824 248.3
[M+Na]+ 627.29018 250.3
[M-H]- 603.29368 241.2
[M+NH4]+ 622.33478 256.9
[M+K]+ 643.26412 241.3
[M+H-H2O]+ 587.29822 238.4
[M+HCOO]- 649.29916 241.9
[M+CH3COO]- 663.31481 257.5
[M+Na-2H]- 625.27563 241.9
[M]+ 604.30041 244.7
[M]- 604.30151 244.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.