CID 66418

15alpha-hydroxyestradiol

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@@H]2O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1
InChIKey
QVQMPLATUBCZMQ-GVLSGGHMSA-N
Compound name
(8R,9S,13S,14S,15S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,17-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

288.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.179826 168.2
[M+Na]+ 311.161768 174.7
[M-H]- 287.165274 169.8
[M+NH4]+ 306.206373 189.0
[M+K]+ 327.135708 168.6
[M+H-H2O]+ 271.169810 163.1
[M+HCOO]- 333.170751 178.2
[M+CH3COO]- 347.186401 177.7
[M+Na-2H]- 309.147216 169.5
[M]+ 288.17200142 162.2
[M]- 288.17309858 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe