CID 74976873

Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-b-d-glucopyranoside] 7-o-b-d-glucopyranoside

Structural Information

Molecular Formula
C33H41O20
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
InChI
InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1
InChIKey
BJOPHLFZGFZTLP-UHFFFAOYSA-O
Compound name
2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.2191 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.22638 253.8
[M+Na]+ 780.20832 254.5
[M+NH4]+ 775.25292 254.3
[M+K]+ 796.18226 261.6
[M-H]- 756.21182 248.3
[M+Na-2H]- 778.19377 275.6
[M]+ 757.21855 252.7
[M]- 757.21965 252.7
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.