CID 14186858

Limocitrin 3,7-diglucoside

Structural Information

Molecular Formula
C29H34O18
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)32)24-27(47-29-23(40)21(38)18(35)15(8-31)45-29)19(36)16-11(33)6-13(25(42-2)26(16)46-24)43-28-22(39)20(37)17(34)14(7-30)44-28/h3-6,14-15,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22-,23-,28-,29+/m1/s1
InChIKey
ONQXOUJKDHFADF-CUNVQQSLSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.1745 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.18178 245.8
[M+Na]+ 693.16372 249.5
[M-H]- 669.16722 241.8
[M+NH4]+ 688.20832 247.2
[M+K]+ 709.13766 245.0
[M+H-H2O]+ 653.17176 239.8
[M+HCOO]- 715.17270 248.9
[M+CH3COO]- 729.18835 252.7
[M+Na-2H]- 691.14917 269.4
[M]+ 670.17395 254.0
[M]- 670.17505 254.0
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.