CID 129011074

Chebi:137110

Structural Information

Molecular Formula
C18H26O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4C3=CCC(=O)C4
InChI
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1
InChIKey
NIELHBRGWMDPDV-PONDEJGUSA-N
Compound name
(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.19327 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.200546 166.8
[M+Na]+ 297.182488 171.6
[M-H]- 273.185994 169.9
[M+NH4]+ 292.227093 189.0
[M+K]+ 313.156428 165.9
[M+H-H2O]+ 257.190530 160.8
[M+HCOO]- 319.191471 176.9
[M+CH3COO]- 333.207121 176.2
[M+Na-2H]- 295.167936 167.1
[M]+ 274.19272142 158.6
[M]- 274.19381858 158.6
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.