CID 155903273

6-o-malonyl-rhaponticin

Structural Information

Molecular Formula
C24H26O12
SMILES
COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C24H26O12/c1-33-17-5-4-12(8-16(17)26)2-3-13-6-14(25)9-15(7-13)35-24-23(32)22(31)21(30)18(36-24)11-34-20(29)10-19(27)28/h2-9,18,21-26,30-32H,10-11H2,1H3,(H,27,28)/b3-2+/t18-,21-,22+,23-,24-/m1/s1
InChIKey
FZBULCMNVYWMJO-YKQZOWBRSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.14243 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14971 215.0
[M+Na]+ 529.13165 222.3
[M+NH4]+ 524.17625 214.6
[M+K]+ 545.10559 222.4
[M-H]- 505.13515 214.7
[M+Na-2H]- 527.11710 213.6
[M]+ 506.14188 215.2
[M]- 506.14298 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.