CID 4481465

Cyanidin 3,5,3'-tri-o-glucoside

Structural Information

Molecular Formula
C33H41O21
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
InChI
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1
InChIKey
ZOEXTKFPTHFWDY-UHFFFAOYSA-O
Compound name
2-[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

773.21405 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.22133 257.5
[M+Na]+ 796.20327 262.5
[M-H]- 772.20677 253.2
[M+NH4]+ 791.24787 260.2
[M+K]+ 812.17721 260.4
[M+H-H2O]+ 756.21131 256.0
[M+HCOO]- 818.21225 261.6
[M+CH3COO]- 832.22790 265.0
[M+Na-2H]- 794.18872 285.7
[M]+ 773.21350 277.0
[M]- 773.21460 277.0
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.