CID 101010456

3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

Structural Information

Molecular Formula
C25H24O14
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
InChI
InChI=1S/C25H24O14/c1-35-15-3-2-10(4-13(15)26)12-8-36-16-6-11(5-14(27)20(16)21(12)31)38-25-24(34)23(33)22(32)17(39-25)9-37-19(30)7-18(28)29/h2-6,8,17,22-27,32-34H,7,9H2,1H3,(H,28,29)/t17-,22-,23+,24-,25-/m1/s1
InChIKey
PCJAYYSRZUYRCY-RBZNUJCTSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1166 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.12388 219.2
[M+Na]+ 571.10582 222.6
[M-H]- 547.10932 223.9
[M+NH4]+ 566.15042 217.3
[M+K]+ 587.07976 226.4
[M+H-H2O]+ 531.11386 208.6
[M+HCOO]- 593.11480 225.4
[M+CH3COO]- 607.13045 245.3
[M+Na-2H]- 569.09127 248.0
[M]+ 548.11605 225.4
[M]- 548.11715 225.4
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.