CID 164612984

Chembl4855473

Structural Information

Molecular Formula
C24H32O5
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H32O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,11,13,16-19,21,25-26,28H,4-5,7-10,12H2,1-2H3/t16-,17+,18+,19-,21+,22-,23+,24-/m0/s1
InChIKey
YMQYTASTGDLXND-CMMPFZLISA-N
Compound name
5-[(3S,8R,9S,10R,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.22498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23226 196.0
[M+Na]+ 423.21420 202.6
[M-H]- 399.21770 201.0
[M+NH4]+ 418.25880 214.3
[M+K]+ 439.18814 197.5
[M+H-H2O]+ 383.22224 188.9
[M+HCOO]- 445.22318 201.7
[M+CH3COO]- 459.23883 203.7
[M+Na-2H]- 421.19965 197.1
[M]+ 400.22443 191.1
[M]- 400.22553 191.1
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.