CID 11968831

Pelargonidin 3-o-[2-o-(6-(e)-feruloyl-beta-d-glucopyranosyl)-6-o-(e)-caffeoyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside)

Structural Information

Molecular Formula
C52H55O26
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC=C(C=C7)O)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
InChI
InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)70-20-36-41(62)44(65)47(68)51(76-36)78-49-45(66)42(63)37(21-71-38(59)12-4-22-2-10-28(56)30(58)14-22)77-52(49)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChIKey
RGYSDPXLNRDNJW-NELIWPSSSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1095.2982 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1096.3055 307.0
[M+Na]+ 1118.2874 314.3
[M-H]- 1094.2909 309.3
[M+NH4]+ 1113.3320 311.8
[M+K]+ 1134.2614 306.9
[M+H-H2O]+ 1078.2955 303.2
[M+HCOO]- 1140.2964 312.0
[M+CH3COO]- 1154.3121 314.0
[M+Na-2H]- 1116.2729 337.5
[M]+ 1095.2977 335.6
[M]- 1095.2987 335.6
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.