CID 5282159

96862-01-0

Structural Information

Molecular Formula
C24H22O15
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
InChIKey
NBQPHANHNTWDML-UJKBSQBPSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

96
Patents

550.0959 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.10318 221.3
[M+Na]+ 573.08512 223.0
[M+NH4]+ 568.12972 222.0
[M+K]+ 589.05906 226.9
[M-H]- 549.08862 215.5
[M+Na-2H]- 571.07057 240.6
[M]+ 550.09535 219.9
[M]- 550.09645 219.9
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

patents stripe