CID 71315303

15,16-dehydro estradiol 3-benzyl ether

Structural Information

Molecular Formula
C25H28O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@@H]2O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10-12,15,21-24,26H,7,9,13-14,16H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKey
YWHIUZLVKVDQAM-VAFBSOEGSA-N
Compound name
(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.20892 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.21620 190.3
[M+Na]+ 383.19814 204.3
[M+NH4]+ 378.24274 202.5
[M+K]+ 399.17208 193.9
[M-H]- 359.20164 196.7
[M+Na-2H]- 381.18359 196.7
[M]+ 360.20837 194.5
[M]- 360.20947 194.5
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

patents stripe