CID 74976917

Pelargonidin 3-rhamnoside 5-glucoside

Structural Information

Molecular Formula
C27H31O14
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)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1
InChIKey
MIRNSFCHJINZJP-UHFFFAOYSA-O
Compound name
2-[7-hydroxy-2-(4-hydroxyphenyl)-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
2
Annotation Hits

0
References

0
Patents

579.1714 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.17868 226.9
[M+Na]+ 602.16062 227.7
[M+NH4]+ 597.20522 226.8
[M+K]+ 618.13456 233.5
[M-H]- 578.16412 220.3
[M+Na-2H]- 600.14607 245.3
[M]+ 579.17085 224.8
[M]- 579.17195 224.8
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.