CID 131752951

Quercetin 3-(2-caffeoylsophoroside) 7-glucoside

Structural Information

Molecular Formula
C42H46O25
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+
InChIKey
QBXRXORKIXERDE-QHHAFSJGSA-N
Compound name
[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

950.2328 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.24008 288.8
[M+Na]+ 973.22202 293.1
[M-H]- 949.22552 288.8
[M+NH4]+ 968.26662 291.5
[M+K]+ 989.19596 288.7
[M+H-H2O]+ 933.23006 285.7
[M+HCOO]- 995.23100 292.1
[M+CH3COO]- 1009.2467 294.7
[M+Na-2H]- 971.20747 315.9
[M]+ 950.23225 300.8
[M]- 950.23335 300.8
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.