CID 102587838

Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside

Structural Information

Molecular Formula
C42H46O22
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1
InChIKey
QYVCMCHTBHFWCZ-RGXJHXSYSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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
3
Annotation Hits

0
References

0
Patents

902.24805 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.25533 283.5
[M+Na]+ 925.23727 287.6
[M-H]- 901.24077 282.5
[M+NH4]+ 920.28187 285.9
[M+K]+ 941.21121 283.2
[M+H-H2O]+ 885.24531 278.7
[M+HCOO]- 947.24625 286.7
[M+CH3COO]- 961.26190 289.5
[M+Na-2H]- 923.22272 310.1
[M]+ 902.24750 297.5
[M]- 902.24860 297.5
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

No patent data available for this compound.