CID 21579296

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

Structural Information

Molecular Formula
C30H26O13
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)22-12-21(35)26-20(34)10-17(11-23(26)42-22)41-30-29(39)28(38)27(37)24(43-30)13-40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-12,24,27-34,37-39H,13H2/b8-2+/t24-,27-,28+,29-,30-/m1/s1
InChIKey
MBMFVVJRZMJLSK-AESNYCIYSA-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)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1373 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.14458 236.6
[M+Na]+ 617.12652 239.8
[M-H]- 593.13002 243.1
[M+NH4]+ 612.17112 231.9
[M+K]+ 633.10046 241.3
[M+H-H2O]+ 577.13456 224.4
[M+HCOO]- 639.13550 241.3
[M+CH3COO]- 653.15115 252.3
[M+Na-2H]- 615.11197 256.5
[M]+ 594.13675 251.2
[M]- 594.13785 251.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.