CID 129320408

3,5-di-c-glucosyl-2,4,4',6-tetrahydroxydibenzoylmethane

Structural Information

Molecular Formula
C27H32O16
SMILES
C1=CC(=CC=C1C(=O)CC(=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/C27H32O16/c28-6-12-17(33)22(38)24(40)26(42-12)15-19(35)14(11(32)5-10(31)8-1-3-9(30)4-2-8)20(36)16(21(15)37)27-25(41)23(39)18(34)13(7-29)43-27/h1-4,12-13,17-18,22-30,33-41H,5-7H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
InChIKey
LNMNCAAOLZJCPN-DBGLWBBTSA-N
Compound name
1-(4-hydroxyphenyl)-3-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

612.169 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.17628 231.0
[M+Na]+ 635.15822 232.1
[M+NH4]+ 630.20282 231.6
[M+K]+ 651.13216 236.5
[M-H]- 611.16172 224.9
[M+Na-2H]- 633.14367 251.3
[M]+ 612.16845 229.6
[M]- 612.16955 229.6
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.