CID 171118649

(17s)-4,6-pregnadiene-3,12,20-trione.

Structural Information

Molecular Formula
C21H26O3
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,15-18H,6-9,11H2,1-3H3/t15-,16+,17-,18-,20-,21+/m0/s1
InChIKey
YHAGVBKKEWBGHJ-XRFJLBFOSA-N
Compound name
(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 178.0
[M+Na]+ 349.17742 185.0
[M-H]- 325.18092 183.0
[M+NH4]+ 344.22202 200.8
[M+K]+ 365.15136 179.5
[M+H-H2O]+ 309.18546 172.0
[M+HCOO]- 371.18640 189.4
[M+CH3COO]- 385.20205 212.2
[M+Na-2H]- 347.16287 177.9
[M]+ 326.18765 174.3
[M]- 326.18875 174.3
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.