CID 102130970

Luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside

Structural Information

Molecular Formula
C29H30O18
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O
InChI
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1
InChIKey
LPOQROCPKZWCGK-CQRLEKJLSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.1432 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.15048 242.2
[M+Na]+ 689.13242 245.1
[M-H]- 665.13592 241.2
[M+NH4]+ 684.17702 244.1
[M+K]+ 705.10636 243.6
[M+H-H2O]+ 649.14046 233.5
[M+HCOO]- 711.14140 245.7
[M+CH3COO]- 725.15705 249.6
[M+Na-2H]- 687.11787 261.9
[M]+ 666.14265 252.1
[M]- 666.14375 252.1
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.