CID 157009799

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

Structural Information

Molecular Formula
C53H57O26
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)OC)O)O)O)O)O)O
InChI
InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(59)71-21-37-42(62)45(65)48(68)52(77-37)79-50-46(66)43(63)38(22-72-40(60)14-6-24-4-12-30(58)34(16-24)70-2)78-53(50)75-35-19-28-31(73-49(35)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)44(64)41(61)36(20-54)76-51/h3-19,36-38,41-48,50-54,61-68H,20-22H2,1-2H3,(H3-,55,56,57,58,59,60)/p+1/t36-,37-,38-,41-,42-,43-,44+,45+,46+,47-,48-,50-,51-,52+,53-/m1/s1
InChIKey
YXVFBAYOVYYXKW-PWISXLOQSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1109.3138 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.3211 310.8
[M+Na]+ 1132.3030 318.0
[M-H]- 1108.3065 313.1
[M+NH4]+ 1127.3476 315.5
[M+K]+ 1148.2770 310.0
[M+H-H2O]+ 1092.3111 306.8
[M+HCOO]- 1154.3120 315.6
[M+CH3COO]- 1168.3277 317.6
[M+Na-2H]- 1130.2885 341.1
[M]+ 1109.3133 339.6
[M]- 1109.3143 339.6
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.