CID 157010006

Kaempferol 3-triglucoside 7-rhamnoside

Structural Information

Molecular Formula
C39H50O25
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)O)O)O
InChI
InChI=1S/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1
InChIKey
CNFGSZGDPBXGDR-SOBISPGZSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.2641 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.27138 283.8
[M+Na]+ 941.25332 284.0
[M+NH4]+ 936.29792 284.4
[M+K]+ 957.22726 291.3
[M-H]- 917.25682 279.1
[M+Na-2H]- 939.23877 308.1
[M]+ 918.26355 283.1
[M]- 918.26465 283.1
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.