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 233.8
[M+Na]+ 643.09062 236.1
[M+NH4]+ 638.13522 235.2
[M+K]+ 659.06456 239.4
[M-H]- 619.09412 229.0
[M+Na-2H]- 641.07607 255.3
[M]+ 620.10085 233.2
[M]- 620.10195 233.2
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.