CID 13872455

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (e)-but-2-enoate

Structural Information

Molecular Formula
C26H26O12
SMILES
C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O
InChI
InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+/t20-,23-,24+,25-,26-/m1/s1
InChIKey
OAZSPRBLFZZMMR-SFXFPITBSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.14246 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.14974 221.5
[M+Na]+ 553.13168 226.5
[M-H]- 529.13518 227.5
[M+NH4]+ 548.17628 221.6
[M+K]+ 569.10562 227.7
[M+H-H2O]+ 513.13972 210.9
[M+HCOO]- 575.14066 229.7
[M+CH3COO]- 589.15631 242.5
[M+Na-2H]- 551.11713 218.8
[M]+ 530.14191 227.3
[M]- 530.14301 227.3
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.