CID 157010088

Malvidin 3-rhamnoside 5-glucoside

Structural Information

Molecular Formula
C29H35O16
SMILES
CC1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=C(C3=C2)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O
InChI
InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1
InChIKey
GNUHZLJAPZCZJW-UHFFFAOYSA-O
Compound name
2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.1925 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.19978 236.2
[M+Na]+ 662.18172 237.1
[M+NH4]+ 657.22632 236.3
[M+K]+ 678.15566 243.1
[M-H]- 638.18522 230.0
[M+Na-2H]- 660.16717 255.7
[M]+ 639.19195 234.4
[M]- 639.19305 234.4
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.