CID 44597710

Chebi:145051

Structural Information

Molecular Formula
C25H38O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
InChI
InChI=1S/C25H38O7/c1-24-9-7-14(31-23-22(30)21(29)20(28)18(12-26)32-23)11-13(24)3-4-15-16-5-6-19(27)25(16,2)10-8-17(15)24/h3,14-18,20-23,26,28-30H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20+,21-,22+,23+,24-,25-/m0/s1
InChIKey
MPVTUSBXPNOQNU-YLACOBMXSA-N
Compound name
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.26175 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.26903 207.2
[M+Na]+ 473.25097 213.0
[M+NH4]+ 468.29557 215.9
[M+K]+ 489.22491 207.2
[M-H]- 449.25447 209.4
[M+Na-2H]- 471.23642 205.0
[M]+ 450.26120 208.5
[M]- 450.26230 208.5
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.