CID 219106

Gestadienol [inn]

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@H]34)C)O
InChI
InChI=1S/C20H26O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h3,5,11,15-18,23H,4,6-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKey
GDTZPEHTYWXYAR-XGXHKTLJSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

314.1882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 176.5
[M+Na]+ 337.17742 182.4
[M-H]- 313.18092 180.0
[M+NH4]+ 332.22202 199.0
[M+K]+ 353.15136 176.9
[M+H-H2O]+ 297.18546 170.7
[M+HCOO]- 359.18640 186.7
[M+CH3COO]- 373.20205 185.9
[M+Na-2H]- 335.16287 177.0
[M]+ 314.18765 171.1
[M]- 314.18875 171.1
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.