CID 14101174

Medicoside e

Structural Information

Molecular Formula
C47H76O18
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-35(57)33(55)31(53)26(19-49)62-40)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-38-36(58)37(24(51)20-60-38)64-39-34(56)32(54)30(52)25(18-48)61-39/h7,23-40,48-58H,8-21H2,1-6H3
InChIKey
OEFVOSBEQLVVEZ-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.5032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.51048 304.2
[M+Na]+ 951.49242 305.5
[M-H]- 927.49592 298.6
[M+NH4]+ 946.53702 303.6
[M+K]+ 967.46636 296.9
[M+H-H2O]+ 911.50046 297.4
[M+HCOO]- 973.50140 304.3
[M+CH3COO]- 987.51705 306.7
[M+Na-2H]- 949.47787 328.0
[M]+ 928.50265 305.9
[M]- 928.50375 305.9
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

No patent data available for this compound.