CID 131753191

Cyanidin 3-diglucoside-5-glucoside

Structural Information

Molecular Formula
C33H41O21
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[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
InChI
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-15(49-30(17)10-1-2-13(37)14(38)3-10)4-11(36)5-16(12)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-35,39-47H,7-9H2,(H2-,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
InChIKey
KVPLVCKTEICQDV-PQFOCHFESA-O
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-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

70
Patents

773.21405 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.22133 254.5
[M+Na]+ 796.20327 255.3
[M+NH4]+ 791.24787 255.2
[M+K]+ 812.17721 262.4
[M-H]- 772.20677 249.2
[M+Na-2H]- 794.18872 276.8
[M]+ 773.21350 253.5
[M]- 773.21460 253.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe