CID 131753149

Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside)

Structural Information

Molecular Formula
C43H48O23
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C7=CC=C(C=C7)O)CO)O)O)O)O)O
InChI
InChI=1S/C43H48O23/c1-16-29(50)33(54)36(57)41(59-16)66-40-35(56)31(52)26(15-45)63-43(40)65-38-32(53)28-22(48)12-20(13-24(28)61-37(38)18-5-7-19(46)8-6-18)60-42-39(34(55)30(51)25(14-44)62-42)64-27(49)10-4-17-3-9-21(47)23(11-17)58-2/h3-13,16,25-26,29-31,33-36,39-48,50-52,54-57H,14-15H2,1-2H3/b10-4+
InChIKey
XOYKGTADBOSUQR-ONNFQVAWSA-N
Compound name
[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

932.25867 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.265946 290.2
[M+Na]+ 955.247888 294.5
[M-H]- 931.251394 289.8
[M+NH4]+ 950.292493 292.8
[M+K]+ 971.221828 288.9
[M+H-H2O]+ 915.255930 286.0
[M+HCOO]- 977.256871 293.4
[M+CH3COO]- 991.272521 296.1
[M+Na-2H]- 953.233336 317.0
[M]+ 932.25812142 304.1
[M]- 932.25921858 304.1
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.