CID 76968246

Scilliglaucoside

Structural Information

Molecular Formula
C30H40O10
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CCC=C5)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C30H40O10/c1-27-11-6-19-20(30(27,37)13-8-18(27)17-4-5-22(33)38-15-17)7-12-29(10-3-2-9-28(19,29)16-32)40-26-25(36)24(35)23(34)21(14-31)39-26/h3-5,10,15-16,18-21,23-26,31,34-37H,2,6-9,11-14H2,1H3/t18-,19+,20-,21-,23-,24+,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
QDBIBEXZLJNVNH-TVVIPLERSA-N
Compound name
(5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

560.26215 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.26943 228.4
[M+Na]+ 583.25137 231.7
[M-H]- 559.25487 233.1
[M+NH4]+ 578.29597 238.3
[M+K]+ 599.22531 230.7
[M+H-H2O]+ 543.25941 220.4
[M+HCOO]- 605.26035 225.5
[M+CH3COO]- 619.27600 231.9
[M+Na-2H]- 581.23682 228.5
[M]+ 560.26160 224.9
[M]- 560.26270 224.9
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

patents stripe