CID 131752162

Isoscoparin 2''-(6-(e)-feruloylglucoside) 4'-glucoside

Structural Information

Molecular Formula
C44H50O24
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)OC)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3/b8-4+
InChIKey
IOZYASBRIYBWMH-XBXARRHUSA-N
Compound name
[6-[2-[5,7-dihydroxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

962.2692 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.27648 294.0
[M+Na]+ 985.25842 298.5
[M-H]- 961.26192 294.0
[M+NH4]+ 980.30302 296.7
[M+K]+ 1001.2324 292.8
[M+H-H2O]+ 945.26646 290.5
[M+HCOO]- 1007.2674 297.3
[M+CH3COO]- 1021.2831 299.8
[M+Na-2H]- 983.24387 321.3
[M]+ 962.26865 307.4
[M]- 962.26975 307.4
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.