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 256.6
[M+Na]+ 780.20832 261.5
[M-H]- 756.21182 251.9
[M+NH4]+ 775.25292 259.2
[M+K]+ 796.18226 259.3
[M+H-H2O]+ 740.21636 254.3
[M+HCOO]- 802.21730 260.6
[M+CH3COO]- 816.23295 264.1
[M+Na-2H]- 778.19377 284.3
[M]+ 757.21855 276.6
[M]- 757.21965 276.6
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.