CID 25203350

Cyanidin 3-o-(3'',6''-o-dimalonyl-beta-glucopyranoside)

Structural Information

Molecular Formula
C27H24O17
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,29-31,38-39H,7-9H2,(H,32,33)(H,34,35)/t18-,23-,24-,26+,27-/m1/s1
InChIKey
KHZLDNXHQJXZJV-MQWSOPDOSA-N
Compound name
3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

620.1014 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.10868 235.2
[M+Na]+ 643.09062 237.3
[M-H]- 619.09412 234.4
[M+NH4]+ 638.13522 236.7
[M+K]+ 659.06456 230.6
[M+H-H2O]+ 603.09866 223.7
[M+HCOO]- 665.09960 238.7
[M+CH3COO]- 679.11525 258.6
[M+Na-2H]- 641.07607 257.2
[M]+ 620.10085 249.0
[M]- 620.10195 249.0
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.