CID 23620063

3-episcilliglaucosidin-19-ol

Structural Information

Molecular Formula
C24H32O5
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@@H](CC[C@]35CO)O
InChI
InChI=1S/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,12-13,17-20,25-26,28H,3-4,6-11,14H2,1H3/t17-,18-,19+,20-,22-,23-,24+/m1/s1
InChIKey
NHQODPJHNATUTE-LDSVZLMLSA-N
Compound name
5-[(3R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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

0
References

0
Patents

400.22498 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23226 195.7
[M+Na]+ 423.21420 205.1
[M+NH4]+ 418.25880 207.6
[M+K]+ 439.18814 195.0
[M-H]- 399.21770 199.8
[M+Na-2H]- 421.19965 199.4
[M]+ 400.22443 198.5
[M]- 400.22553 198.5
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.