CID 129876692

Estradiol alone

Structural Information

Molecular Formula
C19H24O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C(C(=O)C(=C4)O)C=O
InChI
InChI=1S/C19H24O4/c1-19-7-6-12-11(14(19)4-5-16(19)22)3-2-10-8-15(21)18(23)13(9-20)17(10)12/h8-9,11-14,16,21-22H,2-7H2,1H3/t11-,12+,13?,14+,16+,19+/m1/s1
InChIKey
VKDPLNVDFPLMDU-JOZLUHGDSA-N
Compound name
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.16745 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 174.4
[M+Na]+ 339.15667 183.9
[M+NH4]+ 334.20127 184.1
[M+K]+ 355.13061 177.5
[M-H]- 315.16017 175.7
[M+Na-2H]- 337.14212 174.6
[M]+ 316.16690 176.0
[M]- 316.16800 176.0
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

No patent data available for this compound.