CID 44259038

Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(e)-caffeoylglactoside)

Structural Information

Molecular Formula
C41H44O22
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)C6=CC=C(C=C6)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O)O
InChI
InChI=1S/C41H44O22/c1-16-28(48)31(51)33(53)38(58-16)56-13-25-29(49)32(52)36(62-26(47)9-3-17-2-8-21(44)22(45)10-17)39(61-25)59-20-11-23(46)27-24(12-20)60-34(18-4-6-19(43)7-5-18)35(30(27)50)63-40-37(54)41(55,14-42)15-57-40/h2-12,16,25,28-29,31-33,36-40,42-46,48-49,51-55H,13-15H2,1H3/b9-3+/t16-,25+,28-,29+,31+,32-,33+,36+,37-,38+,39+,40-,41+/m0/s1
InChIKey
AUTADROYLXMWLA-JGXLISBOSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.2324 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.23968 281.3
[M+Na]+ 911.22162 286.1
[M-H]- 887.22512 282.0
[M+NH4]+ 906.26622 284.3
[M+K]+ 927.19556 283.9
[M+H-H2O]+ 871.22966 276.0
[M+HCOO]- 933.23060 285.1
[M+CH3COO]- 947.24625 287.9
[M+Na-2H]- 909.20707 304.4
[M]+ 888.23185 294.6
[M]- 888.23295 294.6
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.