CID 10748248

[(2s,3s,4s,5r,6r)-6-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C42H46O21
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC=C(C=C7)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H46O21/c1-16-28(48)31(51)33(53)41(57-16)63-39-35(55)40(58-17(2)36(39)61-26(47)12-5-18-3-8-20(43)9-4-18)56-15-25-29(49)32(52)34(54)42(60-25)62-38-30(50)27-23(46)13-22(45)14-24(27)59-37(38)19-6-10-21(44)11-7-19/h3-14,16-17,25,28-29,31-36,39-46,48-49,51-55H,15H2,1-2H3/b12-5+/t16-,17-,25+,28-,29+,31+,32-,33+,34+,35+,36-,39-,40+,41-,42-/m0/s1
InChIKey
QUIFLOHEQCSIKG-PQONCRQPSA-N
Compound name
[(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.2532 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.26048 283.9
[M+Na]+ 909.24242 288.2
[M-H]- 885.24592 283.0
[M+NH4]+ 904.28702 286.4
[M+K]+ 925.21636 282.8
[M+H-H2O]+ 869.25046 278.8
[M+HCOO]- 931.25140 287.2
[M+CH3COO]- 945.26705 290.0
[M+Na-2H]- 907.22787 310.4
[M]+ 886.25265 299.1
[M]- 886.25375 299.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.