CID 157010028

Malvidin 3-chlorogenic acid glucoside

Structural Information

Molecular Formula
C41H43O18
SMILES
CC1=C(C=C(C=C1OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)[C@@]5(C[C@H]([C@H]([C@@H](C5)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O)O)C=C
InChI
InChI=1S/C41H42O18/c1-4-20-10-21(11-28(54-3)18(20)2)38-30(14-23-25(44)12-22(42)13-29(23)57-38)58-39-37(51)36(50)35(49)32(59-39)17-55-40(52)41(53)15-27(46)34(48)31(16-41)56-33(47)8-6-19-5-7-24(43)26(45)9-19/h4-14,27,31-32,34-37,39,46,48-51,53H,1,15-17H2,2-3H3,(H3-,42,43,44,45,47)/p+1/t27-,31-,32-,34-,35-,36+,37-,39-,41+/m1/s1
InChIKey
HJDHBTCOFWRYMT-OJSDFYCZSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.24493 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.25221 264.5
[M+Na]+ 846.23415 272.5
[M-H]- 822.23765 264.5
[M+NH4]+ 841.27875 268.7
[M+K]+ 862.20809 262.1
[M+H-H2O]+ 806.24219 255.0
[M+HCOO]- 868.24313 270.0
[M+CH3COO]- 882.25878 273.2
[M+Na-2H]- 844.21960 292.2
[M]+ 823.24438 293.2
[M]- 823.24548 293.2
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.