CID 162345649

Ns00133388

Structural Information

Molecular Formula
C19H26O4
SMILES
C[C@]12CC([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC([C@]34C)O)O
InChI
InChI=1S/C19H26O4/c1-18-9-14(21)17-12(13(18)5-6-15(18)22)4-3-10-7-11(20)8-16(23)19(10,17)2/h7,12-14,16-17,21,23H,3-6,8-9H2,1-2H3/t12-,13-,14?,16?,17+,18-,19+/m0/s1
InChIKey
YTPGPELDCKQSMJ-PMPCPMHYSA-N
Compound name
(8S,9S,10R,13S,14S)-1,11-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1831 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.190376 175.2
[M+Na]+ 341.172318 182.2
[M-H]- 317.175824 177.7
[M+NH4]+ 336.216923 197.4
[M+K]+ 357.146258 176.4
[M+H-H2O]+ 301.180360 170.5
[M+HCOO]- 363.181301 183.8
[M+CH3COO]- 377.196951 184.5
[M+Na-2H]- 339.157766 175.5
[M]+ 318.18255142 169.4
[M]- 318.18364858 169.4
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.