CID 171120116

Drimianin d

Structural Information

Molecular Formula
C30H40O10
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C30H40O10/c1-28-9-7-17(39-27-26(36)25(35)24(34)21(13-31)40-27)11-16(28)4-5-19-23(28)20(32)12-29(2)18(8-10-30(19,29)37)15-3-6-22(33)38-14-15/h3,6,11,14,17-19,21,23-27,31,34-37H,4-5,7-10,12-13H2,1-2H3/t17-,18+,19+,21+,23+,24+,25-,26+,27+,28-,29+,30-/m0/s1
InChIKey
BJYSJPFYGKJQKG-UMUKGESXSA-N
Compound name
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.26215 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.26943 229.3
[M+Na]+ 583.25137 232.8
[M-H]- 559.25487 234.4
[M+NH4]+ 578.29597 237.7
[M+K]+ 599.22531 231.8
[M+H-H2O]+ 543.25941 221.9
[M+HCOO]- 605.26035 226.1
[M+CH3COO]- 619.27600 232.9
[M+Na-2H]- 581.23682 227.0
[M]+ 560.26160 225.9
[M]- 560.26270 225.9
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.