CID 157009795

Quercetin 3,4'-dimethyl ether 7-alpha-l-arabinofuranosyl-(1->6)-glucoside

Structural Information

Molecular Formula
C28H32O16
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O)OC)O
InChI
InChI=1S/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1
InChIKey
UPISBTVRUJGIRH-HNANJHLJSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.169 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.176276 242.4
[M+Na]+ 647.158218 246.6
[M-H]- 623.161724 239.5
[M+NH4]+ 642.202823 244.2
[M+K]+ 663.132158 245.6
[M+H-H2O]+ 607.166260 235.0
[M+HCOO]- 669.167201 246.0
[M+CH3COO]- 683.182851 249.8
[M+Na-2H]- 645.143666 261.4
[M]+ 624.16845142 250.5
[M]- 624.16954858 250.5
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.