CID 12315102

Rubrosterone

Structural Information

Molecular Formula
C19H26O5
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=O)O
InChI
InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1
InChIKey
OMQCWEJQYPUGJG-DTDIXVHCSA-N
Compound name
(2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

288
Patents

334.178 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.18528 178.2
[M+Na]+ 357.16722 185.8
[M-H]- 333.17072 179.6
[M+NH4]+ 352.21182 200.9
[M+K]+ 373.14116 180.1
[M+H-H2O]+ 317.17526 174.1
[M+HCOO]- 379.17620 185.3
[M+CH3COO]- 393.19185 205.6
[M+Na-2H]- 355.15267 179.8
[M]+ 334.17745 172.8
[M]- 334.17855 172.8
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.