CID 165534

6800-25-5

Structural Information

Molecular Formula
C21H32O4
SMILES
[2H]C[C@]12CC[C@@H](C[C@@H]1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)OC(=O)C
InChI
InChI=1S/C21H32O4/c1-12(22)25-13-6-8-20(2)16-7-9-21(3)15(4-5-19(21)24)14(16)11-18(23)17(20)10-13/h13-18,23H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,18+,20+,21-/m0/s1/i2D
InChIKey
CSIYEPLOFBQQOZ-MYVZEITOSA-N
Compound name
[(3S,5S,6R,8R,9S,10R,13S,14S)-10-(deuteriomethyl)-6-hydroxy-13-methyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

235
Patents

349.23633 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.24361 189.3
[M+Na]+ 372.22555 196.1
[M+NH4]+ 367.27015 200.1
[M+K]+ 388.19949 187.9
[M-H]- 348.22905 190.0
[M+Na-2H]- 370.21100 188.9
[M]+ 349.23578 190.4
[M]- 349.23688 190.4
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