CID 57116131

117048-56-3

Structural Information

Molecular Formula
C21H24O2
SMILES
CC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C
InChI
InChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16-,18-,20-,21+/m0/s1
InChIKey
DNUWMYUNKVSEGO-BVPXEZJJSA-N
Compound name
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

308.17764 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.184916 175.0
[M+Na]+ 331.166858 183.0
[M-H]- 307.170364 180.6
[M+NH4]+ 326.211463 198.7
[M+K]+ 347.140798 177.1
[M+H-H2O]+ 291.174900 168.3
[M+HCOO]- 353.175841 189.2
[M+CH3COO]- 367.191491 185.9
[M+Na-2H]- 329.152306 176.9
[M]+ 308.17709142 173.0
[M]- 308.17818858 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe