CID 162994450

[(2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C27H22O14
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
InChI
InChI=1S/C27H22O14/c28-12-3-1-10(2-4-12)23-24(22(36)19-14(30)7-13(29)8-18(19)39-23)41-27-25(21(35)17(33)9-38-27)40-26(37)11-5-15(31)20(34)16(32)6-11/h1-8,17,21,25,27-35H,9H2/t17-,21-,25+,27-/m0/s1
InChIKey
MOSLFGGORYZYFA-LEYCRWIUSA-N
Compound name
[(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.10095 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.10823 229.4
[M+Na]+ 593.09017 235.2
[M-H]- 569.09367 227.3
[M+NH4]+ 588.13477 231.9
[M+K]+ 609.06411 228.5
[M+H-H2O]+ 553.09821 218.3
[M+HCOO]- 615.09915 233.9
[M+CH3COO]- 629.11480 238.1
[M+Na-2H]- 591.07562 251.0
[M]+ 570.10040 244.9
[M]- 570.10150 244.9
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.