CID 131752292

3-caffeoylpelargonidin 5-glucoside

Structural Information

Molecular Formula
C30H27O13
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O
InChI
InChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1
InChIKey
KYTVPWHUQGWZRC-UHFFFAOYSA-O
Compound name
[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.14514 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.15242 239.0
[M+Na]+ 618.13436 231.0
[M+NH4]+ 613.17896 229.8
[M+K]+ 634.10830 235.0
[M-H]- 594.13786 223.7
[M+Na-2H]- 616.11981 247.7
[M]+ 595.14459 227.8
[M]- 595.14569 227.8
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.