CID 5320834

Quercetin 3-gentiobioside

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]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/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
FDRQPMVGJOQVTL-DEFKTLOSSA-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

50895
Patents

626.1483 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.15558 236.3
[M+Na]+ 649.13752 239.9
[M-H]- 625.14102 231.8
[M+NH4]+ 644.18212 237.6
[M+K]+ 665.11146 236.8
[M+H-H2O]+ 609.14556 229.9
[M+HCOO]- 671.14650 239.6
[M+CH3COO]- 685.16215 243.6
[M+Na-2H]- 647.12297 259.7
[M]+ 626.14775 244.6
[M]- 626.14885 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

literature stripe

Patent stripe

patents stripe