CID 99568471

Chebi:233652

Structural Information

Molecular Formula
C21H30O4
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13,15-16,18,25H,4-11H2,1-3H3/t13-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
QFXXVTGREOEPLZ-GQPBQRIUSA-N
Compound name
(5S,8S,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 183.3
[M+Na]+ 369.203638 189.0
[M-H]- 345.207144 186.2
[M+NH4]+ 364.248243 206.3
[M+K]+ 385.177578 183.7
[M+H-H2O]+ 329.211680 178.3
[M+HCOO]- 391.212621 190.2
[M+CH3COO]- 405.228271 212.8
[M+Na-2H]- 367.189086 182.6
[M]+ 346.21387142 177.1
[M]- 346.21496858 177.1
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.