CID 101720808

3-[(2s,3r,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid

Structural Information

Molecular Formula
C24H22O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)CC(=O)O
InChI
InChI=1S/C24H22O14/c1-8-21(37-16(31)7-15(29)30)19(33)20(34)24(35-8)38-23-18(32)17-13(28)5-10(25)6-14(17)36-22(23)9-2-3-11(26)12(27)4-9/h2-6,8,19-21,24-28,33-34H,7H2,1H3,(H,29,30)/t8-,19-,20+,21-,24-/m0/s1
InChIKey
QDSMZEFEPNUCQR-BHDLTAGWSA-N
Compound name
3-[(2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.10095 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.10823 222.6
[M+Na]+ 557.09017 226.6
[M-H]- 533.09367 220.1
[M+NH4]+ 552.13477 224.4
[M+K]+ 573.06411 220.2
[M+H-H2O]+ 517.09821 212.1
[M+HCOO]- 579.09915 226.6
[M+CH3COO]- 593.11480 242.9
[M+Na-2H]- 555.07562 244.4
[M]+ 534.10040 235.2
[M]- 534.10150 235.2
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.