CID 169432545

267650-77-1

Structural Information

Molecular Formula
C23H30O4
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@]2(C#C)O)OC(=O)C)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C23H30O4/c1-4-22-11-10-18-17-9-7-16(25)12-15(17)6-8-19(18)21(22)20(27-14(3)24)13-23(22,26)5-2/h2,12,17-21,26H,4,6-11,13H2,1,3H3/t17-,18+,19+,20-,21+,22-,23-/m0/s1
InChIKey
GZSAUEDPTSFXCG-GXYAOEHPSA-N
Compound name
[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.21442 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.221696 193.1
[M+Na]+ 393.203638 202.8
[M-H]- 369.207144 195.0
[M+NH4]+ 388.248243 211.5
[M+K]+ 409.177578 190.2
[M+H-H2O]+ 353.211680 182.4
[M+HCOO]- 415.212621 197.2
[M+CH3COO]- 429.228271 221.2
[M+Na-2H]- 391.189086 190.7
[M]+ 370.21387142 183.9
[M]- 370.21496858 183.9
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.