CID 11972330

Anemone blue anthocyanin 4

Structural Information

Molecular Formula
C58H59O36
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COC(=O)CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
InChI
InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48-,49?,51?,52-,53-,56-,57-,58+/m1/s1
InChIKey
QSILDJSBWRMWKU-HFDUDUOVSA-O
Compound name
2-[3-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[7-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1331.2786 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1332.2859 339.6
[M+Na]+ 1354.2678 343.6
[M-H]- 1330.2713 349.4
[M+NH4]+ 1349.3124 344.3
[M+K]+ 1370.2418 336.0
[M+H-H2O]+ 1314.2759 334.2
[M+HCOO]- 1376.2768 343.5
[M+CH3COO]- 1390.2925 344.5
[M+Na-2H]- 1352.2533 372.3
[M]+ 1331.2781 361.2
[M]- 1331.2791 361.2
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.