CID 23786401

Megxp0_000667

Structural Information

Molecular Formula
C33H40O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)C)O)O)O
InChI
InChI=1S/C33H40O18/c1-10-19(36)22(39)25(42)31(45-10)48-15-8-16(35)18-17(9-15)49-29(13-4-6-14(34)7-5-13)30(21(18)38)51-33-27(44)24(41)28(12(3)47-33)50-32-26(43)23(40)20(37)11(2)46-32/h4-12,19-20,22-28,31-37,39-44H,1-3H3/t10-,11-,12-,19-,20-,22+,23+,24-,25+,26+,27+,28-,31-,32-,33-/m0/s1
InChIKey
NLJNYZLJCNVCNR-XJHXNNCMSA-N
Compound name
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.22144 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.22872 257.5
[M+Na]+ 747.21066 261.0
[M-H]- 723.21416 253.6
[M+NH4]+ 742.25526 259.1
[M+K]+ 763.18460 257.4
[M+H-H2O]+ 707.21870 253.6
[M+HCOO]- 769.21964 260.6
[M+CH3COO]- 783.23529 264.1
[M+Na-2H]- 745.19611 283.4
[M]+ 724.22089 268.0
[M]- 724.22199 268.0
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.