CID 131750956

Cyanidin 3-(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=CC3=C(C=C(C=C3[O+]=C2C4=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)56-22-9-17-18(43)7-16(42)8-21(17)54-34(22)15-3-4-20(19(44)6-15)55-36-31(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
QYFIWOPASKQLKB-AVFAFASWSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-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
2
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 272.7
[M+Na]+ 878.24512 276.9
[M-H]- 854.24862 270.6
[M+NH4]+ 873.28972 275.7
[M+K]+ 894.21906 273.7
[M+H-H2O]+ 838.25316 270.0
[M+HCOO]- 900.25410 276.7
[M+CH3COO]- 914.26975 279.7
[M+Na-2H]- 876.23057 302.3
[M]+ 855.25535 294.9
[M]- 855.25645 294.9
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.