CID 13992213

Majoroside f2

Structural Information

Molecular Formula
C42H72O14
SMILES
CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)O
InChI
InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h21-37,43-52H,1,9-19H2,2-8H3
InChIKey
UJUDHUMABIRGHD-UHFFFAOYSA-N
Compound name
2-[[12-hydroxy-17-[5-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

800.4922 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.49948 272.9
[M+Na]+ 823.48142 275.4
[M-H]- 799.48492 269.6
[M+NH4]+ 818.52602 273.4
[M+K]+ 839.45536 270.5
[M+H-H2O]+ 783.48946 262.8
[M+HCOO]- 845.49040 274.6
[M+CH3COO]- 859.50605 277.8
[M+Na-2H]- 821.46687 295.2
[M]+ 800.49165 276.1
[M]- 800.49275 276.1
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.