CID 165366774

Dtxsid901102761

Structural Information

Molecular Formula
C30H27O14
SMILES
C1=CC(=CC=C1C=CC(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O
InChI
InChI=1S/C30H26O14/c31-12-23-26(39)29(44-24(37)6-3-13-1-4-15(32)5-2-13)27(40)30(43-23)42-22-11-17-18(34)9-16(33)10-21(17)41-28(22)14-7-19(35)25(38)20(36)8-14/h1-11,23,26-27,29-31,39-40H,12H2,(H5-,32,33,34,35,36,37,38)/p+1/t23-,26-,27-,29+,30-/m1/s1
InChIKey
NZVJDUGETACNKD-XMIMKILASA-O
Compound name
[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

611.1401 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.14738 234.1
[M+Na]+ 634.12932 242.0
[M-H]- 610.13282 231.7
[M+NH4]+ 629.17392 237.9
[M+K]+ 650.10326 234.8
[M+H-H2O]+ 594.13736 224.3
[M+HCOO]- 656.13830 239.8
[M+CH3COO]- 670.15395 245.9
[M+Na-2H]- 632.11477 258.3
[M]+ 611.13955 261.6
[M]- 611.14065 261.6
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.