CID 90659094

Cyanidin o-o-[6-o-(6-o-feruloyl-beta-d-glucosyl)-2-o-beta-d-xylosyl-beta-d-galactoside]

Structural Information

Molecular Formula
C42H46O23
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC4=C(OC5=CC(=O)C=C(C5=C4)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,44-48,50-56H,13-15H2,1H3/b7-3+/t24-,28-,29-,31+,32-,33-,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1
InChIKey
JCKPYPGXGJHITG-UNFPZHFBSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-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

1
References

0
Patents

918.243 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.250276 287.6
[M+Na]+ 941.232218 291.5
[M-H]- 917.235724 286.8
[M+NH4]+ 936.276823 289.9
[M+K]+ 957.206158 286.4
[M+H-H2O]+ 901.240260 282.9
[M+HCOO]- 963.241201 290.6
[M+CH3COO]- 977.256851 293.3
[M+Na-2H]- 939.217666 313.7
[M]+ 918.24245142 300.9
[M]- 918.24354858 300.9
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.