CID 131753150

Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside)

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]+ 1065.308176 307.4
[M+Na]+ 1087.290118 311.8
[M-H]- 1063.293624 308.1
[M+NH4]+ 1082.334723 310.3
[M+K]+ 1103.264058 307.4
[M+H-H2O]+ 1047.298160 306.7
[M+HCOO]- 1109.299101 310.5
[M+CH3COO]- 1123.314751 312.6
[M+Na-2H]- 1085.275566 336.4
[M]+ 1064.30035142 320.3
[M]- 1064.30144858 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.