CID 14334939

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

Structural Information

Molecular Formula
C25H24O11
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)O)O)O)O
InChI
InChI=1S/C25H24O11/c1-2-3-20(29)33-11-19-22(30)23(31)24(32)25(36-19)34-14-8-15(27)21-16(28)10-17(35-18(21)9-14)12-4-6-13(26)7-5-12/h2-10,19,22-27,30-32H,11H2,1H3/b3-2+/t19-,22-,23+,24-,25-/m1/s1
InChIKey
CWIZJGIOHRXGPF-WSUCEEDKSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-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

500.13187 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.13915 214.8
[M+Na]+ 523.12109 220.0
[M-H]- 499.12459 220.7
[M+NH4]+ 518.16569 216.1
[M+K]+ 539.09503 220.1
[M+H-H2O]+ 483.12913 204.6
[M+HCOO]- 545.13007 223.4
[M+CH3COO]- 559.14572 235.5
[M+Na-2H]- 521.10654 212.9
[M]+ 500.13132 218.5
[M]- 500.13242 218.5
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.