CID 56840802

Scilliglaucosidin

Structural Information

Molecular Formula
C24H30O5
SMILES
C[C@]12CC[C@H]3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@H](CC[C@]35C=O)O
InChI
InChI=1S/C24H30O5/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/h2,5,12-14,17-20,26,28H,3-4,6-11H2,1H3/t17-,18+,19-,20?,22+,23+,24-/m0/s1
InChIKey
XMFOZWPYGNDNKK-ZGFTXQLCSA-N
Compound name
(3S,9S,10S,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 194.9
[M+Na]+ 421.19854 201.2
[M-H]- 397.20204 200.8
[M+NH4]+ 416.24314 213.5
[M+K]+ 437.17248 196.2
[M+H-H2O]+ 381.20658 186.9
[M+HCOO]- 443.20752 202.3
[M+CH3COO]- 457.22317 202.9
[M+Na-2H]- 419.18399 196.7
[M]+ 398.20877 190.4
[M]- 398.20987 190.4
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.