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]+ 919.25028 288.3
[M+Na]+ 941.23222 289.6
[M+NH4]+ 936.27682 289.7
[M+K]+ 957.20616 295.7
[M-H]- 917.23572 284.6
[M+Na-2H]- 939.21767 312.7
[M]+ 918.24245 288.4
[M]- 918.24355 288.4
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.