CID 157009808

Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside

Structural Information

Molecular Formula
C38H47O22
SMILES
C=C(CC(=C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C=C(C(=[O+]C3=C2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)54-16-7-18(42)17-9-20(44)34(55-22(17)8-16)15-3-4-21(19(43)6-15)56-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3-,41,42,43,44)/p+1/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,35+,36-,37+,38-/m1/s1
InChIKey
SETBQKBFKLYAIX-AVFAFASWSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-7-yl]oxy-3,5-dihydroxy-6-(4-hydroxypenta-1,4-dien-2-yloxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.2559 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.26318 269.4
[M+Na]+ 878.24512 270.7
[M+NH4]+ 873.28972 270.8
[M+K]+ 894.21906 277.0
[M-H]- 854.24862 265.1
[M+Na-2H]- 876.23057 293.6
[M]+ 855.25535 269.3
[M]- 855.25645 269.3
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.