CID 90658494

Myricetin 3-o-gentiobioside

Structural Information

Molecular Formula
C27H30O18
SMILES
C1=C(C=C(C(=C1O)O)O)C2=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
InChI
InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)41-6-14-18(35)21(38)23(40)27(44-14)45-25-19(36)15-9(30)3-8(29)4-12(15)42-24(25)7-1-10(31)16(33)11(32)2-7/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
InChIKey
HUHZBMAVCTZCMX-IWUZQBPLSA-N
Compound name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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
2
Annotation Hits

1
References

1
Patents

642.1432 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.15048 235.5
[M+Na]+ 665.13242 236.3
[M+NH4]+ 660.17702 235.8
[M+K]+ 681.10636 242.5
[M-H]- 641.13592 229.5
[M+Na-2H]- 663.11787 255.8
[M]+ 642.14265 233.9
[M]- 642.14375 233.9
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