CID 101913092

Chebi:180925

Structural Information

Molecular Formula
C21H30O6
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@H](C4[C@@]3(C=CC(=O)C4)C)O)O
InChI
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,12-16,18,22,24-25,27H,4,6-10H2,1-2H3/t12-,13-,14?,15+,16-,18+,19-,20-,21-/m0/s1
InChIKey
OUHRCFJDYRDLHS-CXOFUVCDSA-N
Compound name
(6R,8S,9S,10S,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.20422 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 187.8
[M+Na]+ 401.19344 193.4
[M+NH4]+ 396.23804 197.8
[M+K]+ 417.16738 186.1
[M-H]- 377.19694 186.3
[M+Na-2H]- 399.17889 187.7
[M]+ 378.20367 188.1
[M]- 378.20477 188.1
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.