CID 154699807

Ns00117538

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@]12CC[C@H]3C([C@@H]1CCC2=O)[C@@H](CC4=C3C=CC(=C4)O)O
InChI
InChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-15,17,19-20H,4-7,9H2,1H3/t13-,14+,15-,17?,18+/m1/s1
InChIKey
MXXBVPDRVYYYJY-JIHIFKDMSA-N
Compound name
(7R,9S,13S,14S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 166.8
[M+Na]+ 309.146118 174.0
[M-H]- 285.149624 169.8
[M+NH4]+ 304.190723 188.3
[M+K]+ 325.120058 168.0
[M+H-H2O]+ 269.154160 161.4
[M+HCOO]- 331.155101 178.6
[M+CH3COO]- 345.170751 177.0
[M+Na-2H]- 307.131566 168.5
[M]+ 286.15635142 161.8
[M]- 286.15744858 161.8
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.