CID 131668050

3-o-methyl fulvestrant

Structural Information

Molecular Formula
C33H49F5O3S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)OC)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C33H49F5O3S/c1-31-18-16-27-26-13-12-25(41-2)22-24(26)21-23(30(27)28(31)14-15-29(31)39)11-8-6-4-3-5-7-9-19-42(40)20-10-17-32(34,35)33(36,37)38/h12-13,22-23,27-30,39H,3-11,14-21H2,1-2H3/t23-,27-,28+,29+,30-,31+,42?/m1/s1
InChIKey
QRQZOWKZNIIWRQ-VNXSLSSRSA-N
Compound name
(7R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.3323 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.33958 253.6
[M+Na]+ 643.32152 254.4
[M-H]- 619.32502 247.3
[M+NH4]+ 638.36612 261.9
[M+K]+ 659.29546 246.4
[M+H-H2O]+ 603.32956 243.1
[M+HCOO]- 665.33050 247.2
[M+CH3COO]- 679.34615 262.0
[M+Na-2H]- 641.30697 246.4
[M]+ 620.33175 251.0
[M]- 620.33285 251.0
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.