CID 14334865

Kaempferol 3,7,4'-o-triglucoside

Structural Information

Molecular Formula
C33H40O21
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
InChIKey
GZKTYMIMRMNEII-GZIDCZEMSA-N
Compound name
5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

30
Patents

772.20624 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.21352 260.6
[M+Na]+ 795.19546 263.5
[M-H]- 771.19896 256.7
[M+NH4]+ 790.24006 262.0
[M+K]+ 811.16940 261.5
[M+H-H2O]+ 755.20350 257.6
[M+HCOO]- 817.20444 263.4
[M+CH3COO]- 831.22009 266.8
[M+Na-2H]- 793.18091 286.2
[M]+ 772.20569 268.5
[M]- 772.20679 268.5
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