CID 135233

52628-64-5

Structural Information

Molecular Formula
C23H30O6
SMILES
CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)CO
InChI
InChI=1S/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
InChIKey
YCEQGEMYOUCHON-JZYPGELDSA-N
Compound name
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

402.20422 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21150 194.7
[M+Na]+ 425.19344 201.2
[M+NH4]+ 420.23804 204.7
[M+K]+ 441.16738 193.2
[M-H]- 401.19694 193.8
[M+Na-2H]- 423.17889 195.8
[M]+ 402.20367 195.4
[M]- 402.20477 195.4
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

patents stripe