CID 3087208

Brn 5599587

Structural Information

Molecular Formula
C22H20O3
SMILES
CC(C)(C)C(=O)C1=C2C3=CC=CC=C3C4=CC=CC=C4C2(CC1=O)O
InChI
InChI=1S/C22H20O3/c1-21(2,3)20(24)18-17(23)12-22(25)16-11-7-6-9-14(16)13-8-4-5-10-15(13)19(18)22/h4-11,25H,12H2,1-3H3
InChIKey
JURABNDMRREYSO-UHFFFAOYSA-N
Compound name
1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.14124 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14852 180.9
[M+Na]+ 355.13046 190.1
[M-H]- 331.13396 186.3
[M+NH4]+ 350.17506 201.2
[M+K]+ 371.10440 184.3
[M+H-H2O]+ 315.13850 175.0
[M+HCOO]- 377.13944 196.2
[M+CH3COO]- 391.15509 210.5
[M+Na-2H]- 353.11591 185.2
[M]+ 332.14069 182.5
[M]- 332.14179 182.5
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.