CID 11972332

Delphinidin 3-(6''-malonylglucoside) 5-glucoside

Structural Information

Molecular Formula
C30H33O20
SMILES
C1=C(C=C(C(=C1O)O)O)C2=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)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
InChIKey
KKMPMQKPBOCHRG-YEQKKNNOSA-O
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

713.1565 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.16378 248.5
[M+Na]+ 736.14572 252.8
[M-H]- 712.14922 245.8
[M+NH4]+ 731.19032 251.2
[M+K]+ 752.11966 248.8
[M+H-H2O]+ 696.15376 243.1
[M+HCOO]- 758.15470 252.8
[M+CH3COO]- 772.17035 256.5
[M+Na-2H]- 734.13117 275.1
[M]+ 713.15595 270.1
[M]- 713.15705 270.1
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.