CID 12315402

Scilliphaeoside

Structural Information

Molecular Formula
C30H42O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)O)C)O)O)O
InChI
InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15-,18-,19+,20+,21-,22+,24-,25+,26+,27-,28-,29-,30-/m0/s1
InChIKey
ZBAPFMPUNXTWQQ-PVLLBMPJSA-N
Compound name
5-[(3S,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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

6
Patents

546.2829 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.290176 228.7
[M+Na]+ 569.272118 232.3
[M-H]- 545.275624 233.9
[M+NH4]+ 564.316723 237.9
[M+K]+ 585.246058 230.8
[M+H-H2O]+ 529.280160 221.2
[M+HCOO]- 591.281101 225.3
[M+CH3COO]- 605.296751 232.5
[M+Na-2H]- 567.257566 225.7
[M]+ 546.28235142 224.4
[M]- 546.28344858 224.4
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