CID 131750838

Kaempferol 3-o-feruloyl-sophoroside 7-o-glucoside

Structural Information

Molecular Formula
C43H48O24
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)60-15-26-31(52)35(56)40(67-42-37(58)34(55)30(51)25(14-45)64-42)43(65-26)66-39-32(53)28-21(48)11-19(61-41-36(57)33(54)29(50)24(13-44)63-41)12-23(28)62-38(39)17-4-6-18(46)7-5-17/h2-12,24-26,29-31,33-37,40-48,50-52,54-58H,13-15H2,1H3/b9-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,37-,40-,41-,42+,43-/m1/s1
InChIKey
IZYVWRVNTCGCKC-YDGQQEEZSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

948.25354 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.26082 292.1
[M+Na]+ 971.24276 293.4
[M+NH4]+ 966.28736 293.6
[M+K]+ 987.21670 299.4
[M-H]- 947.24626 288.6
[M+Na-2H]- 969.22821 316.9
[M]+ 948.25299 292.4
[M]- 948.25409 292.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe