CID 27125

Estetrol

Structural Information

Molecular Formula
C18H24O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
InChIKey
AJIPIJNNOJSSQC-NYLIRDPKSA-N
Compound name
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

169
References

2112
Patents

304.16745 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17473 170.1
[M+Na]+ 327.15667 179.6
[M+NH4]+ 322.20127 179.9
[M+K]+ 343.13061 174.0
[M-H]- 303.16017 171.1
[M+Na-2H]- 325.14212 170.6
[M]+ 304.16690 171.6
[M]- 304.16800 171.6
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