CID 6439258

126654-66-8

Structural Information

Molecular Formula
C36H36O11
SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC)C
InChI
InChI=1S/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3/b15-7+/t30-,33-,34+,35-,36-/m1/s1
InChIKey
ZJTGUFCATXASHE-XLTJWZCXSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-4-oxochromen-7-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.22577 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.23305 256.1
[M+Na]+ 667.21499 258.0
[M-H]- 643.21849 264.9
[M+NH4]+ 662.25959 251.2
[M+K]+ 683.18893 258.2
[M+H-H2O]+ 627.22303 242.9
[M+HCOO]- 689.22397 262.2
[M+CH3COO]- 703.23962 266.2
[M+Na-2H]- 665.20044 249.4
[M]+ 644.22522 260.7
[M]- 644.22632 260.7
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

No patent data available for this compound.