CID 131751052

Occidentoside

Structural Information

Molecular Formula
C36H32O15
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C(=C(C(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O)C6C(C(C(C(O6)CO)O)O)O)O
InChI
InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+
InChIKey
QAYDNOZSJGIPSH-XCVCLJGOSA-N
Compound name
5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

704.17413 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.18141 250.5
[M+Na]+ 727.16335 257.1
[M-H]- 703.16685 249.3
[M+NH4]+ 722.20795 253.4
[M+K]+ 743.13729 249.6
[M+H-H2O]+ 687.17139 239.2
[M+HCOO]- 749.17233 255.0
[M+CH3COO]- 763.18798 258.6
[M+Na-2H]- 725.14880 274.3
[M]+ 704.17358 268.5
[M]- 704.17468 268.5
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.