CID 157010027

Malvidin 3-caffeoyl-glucoside

Structural Information

Molecular Formula
C34H33O13
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=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)C=C
InChI
InChI=1S/C34H32O13/c1-4-18-10-19(11-25(43-3)16(18)2)33-27(14-21-23(37)12-20(35)13-26(21)45-33)46-34-32(42)31(41)30(40)28(47-34)15-44-29(39)8-6-17-5-7-22(36)24(38)9-17/h4-14,28,30-32,34,40-42H,1,15H2,2-3H3,(H3-,35,36,37,38,39)/p+1/t28-,30-,31+,32-,34-/m1/s1
InChIKey
CTCAOGTXDRBMPF-UAWCLUNRSA-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 (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.19214 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.199416 244.2
[M+Na]+ 672.181358 252.8
[M-H]- 648.184864 242.5
[M+NH4]+ 667.225963 248.3
[M+K]+ 688.155298 243.3
[M+H-H2O]+ 632.189400 234.3
[M+HCOO]- 694.190341 250.0
[M+CH3COO]- 708.205991 257.8
[M+Na-2H]- 670.166806 269.0
[M]+ 649.19159142 273.4
[M]- 649.19268858 273.4
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.