CID 162345566

Ns00133389

Structural Information

Molecular Formula
C19H26O4
SMILES
C[C@]12CC([C@H]3[C@H]([C@@H]1CCC2=O)CCC4([C@@]3(C=CC(=O)C4)C)O)O
InChI
InChI=1S/C19H26O4/c1-17-10-14(21)16-12(13(17)3-4-15(17)22)6-8-19(23)9-11(20)5-7-18(16,19)2/h5,7,12-14,16,21,23H,3-4,6,8-10H2,1-2H3/t12-,13-,14?,16+,17-,18+,19?/m0/s1
InChIKey
VMUVNVZONGINPU-QVKSESGFSA-N
Compound name
(8S,9S,10R,13S,14S)-5,11-dihydroxy-10,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1831 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.190376 175.7
[M+Na]+ 341.172318 183.1
[M-H]- 317.175824 178.2
[M+NH4]+ 336.216923 199.6
[M+K]+ 357.146258 177.2
[M+H-H2O]+ 301.180360 170.8
[M+HCOO]- 363.181301 184.3
[M+CH3COO]- 377.196951 185.1
[M+Na-2H]- 339.157766 177.7
[M]+ 318.18255142 170.0
[M]- 318.18364858 170.0
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.