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]+ 650.19942 244.2
[M+Na]+ 672.18136 252.8
[M-H]- 648.18486 242.5
[M+NH4]+ 667.22596 248.3
[M+K]+ 688.15530 243.3
[M+H-H2O]+ 632.18940 234.3
[M+HCOO]- 694.19034 250.0
[M+CH3COO]- 708.20599 257.8
[M+Na-2H]- 670.16681 269.0
[M]+ 649.19159 273.4
[M]- 649.19269 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.