CID 165361280

Delphinidin 3-feruloylglucoside

Structural Information

Molecular Formula
C31H29O15
SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1
InChIKey
RHRFAOKZIDUVQO-VEZAKBLNSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.15063 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.15791 239.3
[M+Na]+ 664.13985 247.2
[M-H]- 640.14335 237.1
[M+NH4]+ 659.18445 243.1
[M+K]+ 680.11379 239.4
[M+H-H2O]+ 624.14789 229.9
[M+HCOO]- 686.14883 244.9
[M+CH3COO]- 700.16448 252.8
[M+Na-2H]- 662.12530 263.7
[M]+ 641.15008 266.5
[M]- 641.15118 266.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.