CID 44259153

Quercetin 3,3'-diglucoside

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-3-8(1-2-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14?,15?,17-,18-,20+,21?,22?,23?,26-,27+/m1/s1
InChIKey
VAFSBVRKSHSWHW-XRWHQDDYSA-N
Compound name
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

626.1483 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.155576 236.3
[M+Na]+ 649.137518 239.9
[M-H]- 625.141024 231.8
[M+NH4]+ 644.182123 237.6
[M+K]+ 665.111458 236.8
[M+H-H2O]+ 609.145560 229.9
[M+HCOO]- 671.146501 239.6
[M+CH3COO]- 685.162151 243.6
[M+Na-2H]- 647.122966 259.7
[M]+ 626.14775142 244.6
[M]- 626.14884858 244.6
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.