CID 131752459

Chebi:185183

Structural Information

Molecular Formula
C29H30O18
SMILES
C1C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=O)O)O)O)(CO)O
InChI
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)
InChIKey
OQHJOYJQTQSHRY-UHFFFAOYSA-N
Compound name
3-[[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-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

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.15048 240.5
[M+Na]+ 689.13242 241.9
[M+NH4]+ 684.17702 241.2
[M+K]+ 705.10636 246.7
[M-H]- 665.13592 235.0
[M+Na-2H]- 687.11787 258.1
[M]+ 666.14265 239.4
[M]- 666.14375 239.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.