CID 131751578

Lucyoside m

Structural Information

Molecular Formula
C44H68O15
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2CCC3(C(C2(C)C=O)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O
InChI
InChI=1S/C44H68O15/c1-22(47)55-20-26-31(49)33(51)34(52)36(57-26)58-29-11-12-40(4)27(41(29,5)21-46)10-13-43(7)28(40)9-8-23-24-18-39(2,3)14-16-44(24,17-15-42(23,43)6)38(54)59-37-35(53)32(50)30(48)25(19-45)56-37/h8,21,24-37,45,48-53H,9-20H2,1-7H3
InChIKey
FNSXRAISABPGKU-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-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

1
Patents

836.4558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.46308 279.7
[M+Na]+ 859.44502 276.0
[M+NH4]+ 854.48962 277.8
[M+K]+ 875.41896 283.3
[M-H]- 835.44852 272.0
[M+Na-2H]- 857.43047 295.6
[M]+ 836.45525 276.5
[M]- 836.45635 276.5
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