CID 245310

Nsc57194

Structural Information

Molecular Formula
C20H30O4
SMILES
CC(C)C1=CC2(CCC3C(C2CC1=O)(CCCC3(C)C(=O)O)C)O
InChI
InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)
InChIKey
BDGVLOCEQIJJDJ-UHFFFAOYSA-N
Compound name
8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.221696 179.6
[M+Na]+ 357.203638 184.6
[M-H]- 333.207144 180.7
[M+NH4]+ 352.248243 199.9
[M+K]+ 373.177578 181.2
[M+H-H2O]+ 317.211680 175.0
[M+HCOO]- 379.212621 186.9
[M+CH3COO]- 393.228271 209.4
[M+Na-2H]- 355.189086 180.4
[M]+ 334.21387142 174.6
[M]- 334.21496858 174.6
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

No patent data available for this compound.