CID 5320452

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

Structural Information

Molecular Formula
C52H55O25
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
InChI
InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)69-21-36-41(61)44(64)47(67)51(75-36)77-49-45(65)42(62)37(22-70-38(58)14-5-23-2-9-26(54)10-3-23)76-52(49)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChIKey
XOXJWVANDYFNOK-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-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1079.3032 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.3105 305.8
[M+Na]+ 1102.2924 312.9
[M-H]- 1078.2959 307.7
[M+NH4]+ 1097.3370 310.4
[M+K]+ 1118.2664 305.5
[M+H-H2O]+ 1062.3005 301.3
[M+HCOO]- 1124.3014 310.7
[M+CH3COO]- 1138.3171 312.8
[M+Na-2H]- 1100.2779 335.8
[M]+ 1079.3027 335.1
[M]- 1079.3037 335.1
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.