CID 131750896

6s,9r-dihydroxy-4,7e-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C24H38O12
SMILES
CC1=CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C
InChI
InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+
InChIKey
WGPMCTNBJPAHNW-AATRIKPKSA-N
Compound name
4-[(E)-3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2363 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.24358 213.3
[M+Na]+ 541.22552 215.8
[M-H]- 517.22902 214.4
[M+NH4]+ 536.27012 219.8
[M+K]+ 557.19946 217.2
[M+H-H2O]+ 501.23356 210.9
[M+HCOO]- 563.23450 214.8
[M+CH3COO]- 577.25015 234.3
[M+Na-2H]- 539.21097 210.2
[M]+ 518.23575 214.6
[M]- 518.23685 214.6
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.