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]+ 371.22170 193.1
[M+Na]+ 393.20364 202.8
[M-H]- 369.20714 195.0
[M+NH4]+ 388.24824 211.5
[M+K]+ 409.17758 190.2
[M+H-H2O]+ 353.21168 182.4
[M+HCOO]- 415.21262 197.2
[M+CH3COO]- 429.22827 221.2
[M+Na-2H]- 391.18909 190.7
[M]+ 370.21387 183.9
[M]- 370.21497 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.