CID 131753150

173268-25-2

Structural Information

Molecular Formula
C48H56O27
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)CO)O)O)O)O)O
InChI
InChI=1S/C48H56O27/c1-17-30(56)35(61)38(64)45(66-17)75-43-37(63)32(58)26(15-50)70-47(43)74-42-34(60)29-23(54)12-22(13-24(29)68-40(42)19-5-9-21(53)10-6-19)67-48-44(72-28(55)11-4-18-2-7-20(52)8-3-18)41(33(59)27(16-51)71-48)73-46-39(65)36(62)31(57)25(14-49)69-46/h2-13,17,25-27,30-33,35-39,41,43-54,56-59,61-65H,14-16H2,1H3/b11-4+
InChIKey
OUYDFTJZSVOQJE-NYYWCZLTSA-N
Compound name
[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1064.3009 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.3082 307.4
[M+Na]+ 1087.2901 311.8
[M-H]- 1063.2936 308.1
[M+NH4]+ 1082.3347 310.3
[M+K]+ 1103.2641 307.4
[M+H-H2O]+ 1047.2982 306.7
[M+HCOO]- 1109.2991 310.5
[M+CH3COO]- 1123.3148 312.6
[M+Na-2H]- 1085.2756 336.4
[M]+ 1064.3004 320.3
[M]- 1064.3014 320.3
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.