CID 90657568

Quercetin-3-gentiotetraside

Structural Information

Molecular Formula
C39H50O27
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H50O27/c40-6-16-21(45)26(50)30(54)36(62-16)58-7-17-22(46)27(51)31(55)37(63-17)59-8-18-23(47)28(52)32(56)38(64-18)60-9-19-24(48)29(53)33(57)39(65-19)66-35-25(49)20-14(44)4-11(41)5-15(20)61-34(35)10-1-2-12(42)13(43)3-10/h1-5,16-19,21-24,26-33,36-48,50-57H,6-9H2/t16-,17-,18-,19-,21-,22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33-,36-,37-,38-,39+/m1/s1
InChIKey
DLIYOJUVMRMRGS-UMQUMIMUSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

950.25397 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.26125 285.6
[M+Na]+ 973.24319 289.0
[M-H]- 949.24669 283.8
[M+NH4]+ 968.28779 287.7
[M+K]+ 989.21713 287.4
[M+H-H2O]+ 933.25123 287.5
[M+HCOO]- 995.25217 288.4
[M+CH3COO]- 1009.2678 291.1
[M+Na-2H]- 971.22864 314.2
[M]+ 950.25342 292.3
[M]- 950.25452 292.3
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.