CID 16399653

Mls001173547

Structural Information

Molecular Formula
C19H24O3
SMILES
C[C@]12CCC3[C@H](C1CCC2=O)CCC4=CC(=O)CC[C@]34C=O
InChI
InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15?,16?,18-,19+/m0/s1
InChIKey
XRCFMDPVHKVRDJ-NHMXRCTMSA-N
Compound name
(8R,10S,13S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

48
Patents

300.17255 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 174.1
[M+Na]+ 323.16177 183.5
[M+NH4]+ 318.20637 186.2
[M+K]+ 339.13571 174.0
[M-H]- 299.16527 176.2
[M+Na-2H]- 321.14722 176.6
[M]+ 300.17200 176.1
[M]- 300.17310 176.1
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.