CID 13992218

Majoroside f4

Structural Information

Molecular Formula
C42H72O14
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(C5C3(CCC5C(C)(C/C=C/C(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C
InChI
InChI=1S/C42H72O14/c1-37(2,52)13-9-14-42(8,56-36-34(51)32(49)30(47)24(20-44)54-36)21-10-16-41(7)28(21)22(45)18-26-39(5)15-12-27(38(3,4)25(39)11-17-40(26,41)6)55-35-33(50)31(48)29(46)23(19-43)53-35/h9,13,21-36,43-52H,10-12,14-20H2,1-8H3/b13-9+
InChIKey
DLGUZDHEUZPNLJ-UKTHLTGXSA-N
Compound name
2-[[12-hydroxy-17-[(E)-6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.49948 264.2
[M+Na]+ 823.48142 261.9
[M+NH4]+ 818.52602 262.5
[M+K]+ 839.45536 267.9
[M-H]- 799.48492 256.1
[M+Na-2H]- 821.46687 275.6
[M]+ 800.49165 260.9
[M]- 800.49275 260.9
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