CID 150890

16-oxoandrostenediol

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=O)[C@@H]4O)C)O
InChI
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-15,17,20,22H,4-10H2,1-2H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
InChIKey
AKRBLZKRYPEVIK-PEMPUTJUSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

23
Patents

304.20386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.211136 174.5
[M+Na]+ 327.193078 180.5
[M-H]- 303.196584 176.7
[M+NH4]+ 322.237683 197.2
[M+K]+ 343.167018 174.5
[M+H-H2O]+ 287.201120 169.3
[M+HCOO]- 349.202061 182.8
[M+CH3COO]- 363.217711 183.5
[M+Na-2H]- 325.178526 174.8
[M]+ 304.20331142 167.4
[M]- 304.20440858 167.4
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.