CID 131751307

Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside

Structural Information

Molecular Formula
C48H56O29
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)O)O
InChI
InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+
InChIKey
CZBTUCJIUINASC-KRXBUXKQSA-N
Compound name
[2-[2-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1096.2908 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.2981 309.5
[M+Na]+ 1119.2800 314.1
[M-H]- 1095.2835 310.9
[M+NH4]+ 1114.3246 312.5
[M+K]+ 1135.2540 309.9
[M+H-H2O]+ 1079.2881 309.7
[M+HCOO]- 1141.2890 312.6
[M+CH3COO]- 1155.3047 314.6
[M+Na-2H]- 1117.2655 338.7
[M]+ 1096.2903 320.6
[M]- 1096.2913 320.6
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.