CID 165341507

Estra-1,3,5(10)-trien-17-one, 16-bromo-3-(phenylmethoxy)-, cyclic 1,2-ethanediyl acetal

Structural Information

Molecular Formula
C27H31BrO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(C24OCCO4)Br)CCC5=C3C=CC(=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C27H31BrO3/c1-26-12-11-22-21-10-8-20(29-17-18-5-3-2-4-6-18)15-19(21)7-9-23(22)24(26)16-25(28)27(26)30-13-14-31-27/h2-6,8,10,15,22-25H,7,9,11-14,16-17H2,1H3/t22-,23-,24+,25?,26+/m1/s1
InChIKey
RJRAXISCDDDEHO-GPNZQGTJSA-N
Compound name
(8'R,9'S,13'S,14'S)-16'-bromo-13'-methyl-3'-phenylmethoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.14566 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.15294 219.0
[M+Na]+ 505.13488 226.8
[M-H]- 481.13838 231.8
[M+NH4]+ 500.17948 237.6
[M+K]+ 521.10882 216.9
[M+H-H2O]+ 465.14292 217.8
[M+HCOO]- 527.14386 227.4
[M+CH3COO]- 541.15951 228.3
[M+Na-2H]- 503.12033 217.7
[M]+ 482.14511 234.1
[M]- 482.14621 234.1
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.