CID 131752280

Isovitexin 2''-(6'''-p-coumaroylglucoside)

Structural Information

Molecular Formula
C36H36O17
SMILES
C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+
InChIKey
RECLDAGWBWVMCW-XCVCLJGOSA-N
Compound name
[6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

740.19525 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.202526 258.6
[M+Na]+ 763.184468 263.4
[M-H]- 739.187974 256.7
[M+NH4]+ 758.229073 260.9
[M+K]+ 779.158408 257.7
[M+H-H2O]+ 723.192510 249.9
[M+HCOO]- 785.193451 262.3
[M+CH3COO]- 799.209101 265.8
[M+Na-2H]- 761.169916 282.7
[M]+ 740.19470142 274.0
[M]- 740.19579858 274.0
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.