CID 3087211

3,3a-dihydro-1-(cyclopropylacetyl)-3a-hydroxy-2h-cyclopenta(l)phenanthren-2-one

Structural Information

Molecular Formula
C22H18O3
SMILES
C1CC1CC(=O)C2=C3C4=CC=CC=C4C5=CC=CC=C5C3(CC2=O)O
InChI
InChI=1S/C22H18O3/c23-18(11-13-9-10-13)20-19(24)12-22(25)17-8-4-3-6-15(17)14-5-1-2-7-16(14)21(20)22/h1-8,13,25H,9-12H2
InChIKey
SMCSDTAUVCKFTC-UHFFFAOYSA-N
Compound name
1-(2-cyclopropylacetyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.12558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13286 176.0
[M+Na]+ 353.11480 186.4
[M-H]- 329.11830 184.4
[M+NH4]+ 348.15940 190.9
[M+K]+ 369.08874 179.7
[M+H-H2O]+ 313.12284 169.7
[M+HCOO]- 375.12378 192.6
[M+CH3COO]- 389.13943 186.8
[M+Na-2H]- 351.10025 179.4
[M]+ 330.12503 179.2
[M]- 330.12613 179.2
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.