CID 145865166

Anthocyanin a9

Structural Information

Molecular Formula
C55H56O29
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)COC(=O)CC(=O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O)O)O)O)O
InChI
InChI=1S/C55H56O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-56,58-60,66-72H,19-22H2,1-2H3,(H,61,62)/b11-5+,12-6+/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1
InChIKey
VSPOCUFRFBCOHQ-QXYYAJKWSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1180.2908 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.2981 329.5
[M+Na]+ 1203.2800 333.3
[M-H]- 1179.2835 334.6
[M+NH4]+ 1198.3246 332.8
[M+K]+ 1219.2540 324.8
[M+H-H2O]+ 1163.2881 323.2
[M+HCOO]- 1225.2890 332.5
[M+CH3COO]- 1239.3047 334.1
[M+Na-2H]- 1201.2655 357.2
[M]+ 1180.2903 346.8
[M]- 1180.2913 346.8
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.