CID 73818331

Hebevinoside viii

Structural Information

Molecular Formula
C47H74O15
SMILES
CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)OC(=O)C)O)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)O)O
InChI
InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-39(55)37(53)40(59-27(6)50)33(61-43)22-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-38(54)36(52)32(21-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3
InChIKey
CASUNJDNTPMYBY-UHFFFAOYSA-N
Compound name
[3-acetyloxy-6-[[3-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

878.50275 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.51003 286.5
[M+Na]+ 901.49197 288.3
[M-H]- 877.49547 286.8
[M+NH4]+ 896.53657 287.8
[M+K]+ 917.46591 279.5
[M+H-H2O]+ 861.50001 275.6
[M+HCOO]- 923.50095 288.7
[M+CH3COO]- 937.51660 291.5
[M+Na-2H]- 899.47742 310.6
[M]+ 878.50220 296.8
[M]- 878.50330 296.8
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.