CID 11314288

6856-27-5

Structural Information

Molecular Formula
C22H28O4
SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@H]34)O)C)C#C
InChI
InChI=1S/C22H28O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19-20,25H,5-10,12H2,2-3H3/t15-,16-,17-,19+,20-,21+,22+/m1/s1
InChIKey
NVEXGWVOAPQSMX-VIHHZYQKSA-N
Compound name
[(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

356.19876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.20604 185.1
[M+Na]+ 379.18798 193.2
[M+NH4]+ 374.23258 191.8
[M+K]+ 395.16192 182.3
[M-H]- 355.19148 178.0
[M+Na-2H]- 377.17343 183.1
[M]+ 356.19821 183.5
[M]- 356.19931 183.5
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