CID 131751090

Majoroside f3

Structural Information

Molecular Formula
C42H72O14
SMILES
CC(C)C(/C=C/C(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/h10,16,20-37,43-52H,9,11-15,17-19H2,1-8H3/b16-10+
InChIKey
QBGJMXNDMOZGPR-MHWRWJLKSA-N
Compound name
2-[[12-hydroxy-17-[(E)-5-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-3-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

1
Patents

800.4922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.49948 267.7
[M+Na]+ 823.48142 265.6
[M+NH4]+ 818.52602 266.4
[M+K]+ 839.45536 271.4
[M-H]- 799.48492 260.0
[M+Na-2H]- 821.46687 280.6
[M]+ 800.49165 264.9
[M]- 800.49275 264.9
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

patents stripe