CID 163195946

(cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate

Structural Information

Molecular Formula
C57H59O35
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC(=O)CC(=O)OCC5C(C(C(C(O5)OC6=CC7=C(C=C(C=C7[O+]=C6C8=CC(=C(C=C8)O)O)O)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1
InChIKey
YNAGDGFNQJEKFF-UHFFFAOYSA-O
Compound name
6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[3-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1303.2837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1304.2910 337.6
[M+Na]+ 1326.2729 340.5
[M+NH4]+ 1321.3175 341.2
[M+K]+ 1342.2469 343.5
[M-H]- 1302.2764 338.2
[M+Na-2H]- 1324.2584 366.4
[M]+ 1303.2832 340.7
[M]- 1303.2842 340.7
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.