CID 73157738

Delphinidin 3,5-di(6-o-malonylglucoside)

Structural Information

Molecular Formula
C33H35O23
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p+1
InChIKey
YUUVWWMPUDXXPV-UHFFFAOYSA-O
Compound name
3-[[6-[3-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

799.1569 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.16418 262.1
[M+Na]+ 822.14612 264.9
[M-H]- 798.14962 261.7
[M+NH4]+ 817.19072 264.8
[M+K]+ 838.12006 260.1
[M+H-H2O]+ 782.15416 256.1
[M+HCOO]- 844.15510 266.1
[M+CH3COO]- 858.17075 269.4
[M+Na-2H]- 820.13157 289.5
[M]+ 799.15635 284.4
[M]- 799.15745 284.4
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.