CID 101866420

Cyanidin 3-triglucoside

Structural Information

Molecular Formula
C33H41O21
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-8-19-22(40)25(43)28(46)32(53-19)49-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-14(37)4-11(35)5-16(12)50-30(17)10-1-2-13(36)15(38)3-10/h1-6,18-29,31-34,39-47H,7-9H2,(H3-,35,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
InChIKey
DGZPGMKPAASQNQ-PQFOCHFESA-O
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
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]+ 774.221326 257.5
[M+Na]+ 796.203268 262.5
[M-H]- 772.206774 253.2
[M+NH4]+ 791.247873 260.2
[M+K]+ 812.177208 260.4
[M+H-H2O]+ 756.211310 256.0
[M+HCOO]- 818.212251 261.6
[M+CH3COO]- 832.227901 265.0
[M+Na-2H]- 794.188716 285.7
[M]+ 773.21350142 277.0
[M]- 773.21459858 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.