CID 11966183

Pregna-4,9(11)-diene-3,20-dione

Structural Information

Molecular Formula
C21H28O2
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C
InChI
InChI=1S/C21H28O2/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/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1
InChIKey
LCXMRSLFWMMCAS-WRJHFWDFSA-N
Compound name
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

79
Patents

312.20892 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21620 178.4
[M+Na]+ 335.19814 188.5
[M+NH4]+ 330.24274 191.0
[M+K]+ 351.17208 178.7
[M-H]- 311.20164 181.2
[M+Na-2H]- 333.18359 181.5
[M]+ 312.20837 180.9
[M]- 312.20947 180.9
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