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 212.1
[M+Na]+ 529.13165 214.4
[M-H]- 505.13515 214.4
[M+NH4]+ 524.17625 212.4
[M+K]+ 545.10559 214.6
[M+H-H2O]+ 489.13969 202.4
[M+HCOO]- 551.14063 220.2
[M+CH3COO]- 565.15628 233.6
[M+Na-2H]- 527.11710 206.8
[M]+ 506.14188 214.7
[M]- 506.14298 214.7
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.