CID 164575956

Anthocyanin a10

Structural Information

Molecular Formula
C58H64O31
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=O)C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,62-64,67-76H,19-22H2,1-2H3/b11-5+,12-6+/t31-,37-,38-,39-,42+,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55-,56-,57+,58-/m1/s1
InChIKey
DTFRVVZNKJDPSY-QDIIRCHJSA-N
Compound name
[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1256.3431 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1257.3504 335.1
[M+Na]+ 1279.3323 340.8
[M-H]- 1255.3358 339.6
[M+NH4]+ 1274.3769 339.0
[M+K]+ 1295.3063 333.3
[M+H-H2O]+ 1239.3404 333.5
[M+HCOO]- 1301.3413 338.6
[M+CH3COO]- 1315.3570 339.8
[M+Na-2H]- 1277.3178 364.8
[M]+ 1256.3426 350.7
[M]- 1256.3436 350.7
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.