CID 10908130

Phloretin 3',5'-di-c-glucoside

Structural Information

Molecular Formula
C27H34O15
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
InChIKey
WAWHTTXPRUWFCZ-DBGLWBBTSA-N
Compound name
3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

598.18976 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19704 230.0
[M+Na]+ 621.17898 230.8
[M+NH4]+ 616.22358 230.2
[M+K]+ 637.15292 235.2
[M-H]- 597.18248 223.4
[M+Na-2H]- 619.16443 249.0
[M]+ 598.18921 228.2
[M]- 598.19031 228.2
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