CID 13942394

Aj-652/21105006

Structural Information

Molecular Formula
C36H36O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
InChI
InChI=1S/C36H36O17/c1-15-26(42)28(44)30(46)35(49-15)48-14-23-33(52-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)36(51-23)53-34-27(43)25-21(40)12-20(39)13-22(25)50-32(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-31,33,35-40,42,44-47H,14H2,1H3/b11-4+/t15-,23+,26-,28+,29+,30+,31+,33-,35+,36-/m0/s1
InChIKey
ZTNSLUBWMOQPPH-RNCAIXGQSA-N
Compound name
[(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.19525 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.202526 260.1
[M+Na]+ 763.184468 264.9
[M-H]- 739.187974 258.4
[M+NH4]+ 758.229073 262.5
[M+K]+ 779.158408 258.7
[M+H-H2O]+ 723.192510 251.4
[M+HCOO]- 785.193451 263.8
[M+CH3COO]- 799.209101 267.3
[M+Na-2H]- 761.169916 284.0
[M]+ 740.19470142 275.6
[M]- 740.19579858 275.6
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

No patent data available for this compound.