CID 101114060

Cyanidin 3-o-dimalonyl-laminaribioside

Structural Information

Molecular Formula
C33H35O22
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H34O22/c34-12-4-15(36)13-6-18(30(51-17(13)5-12)11-1-2-14(35)16(37)3-11)52-33-29(48)31(26(45)20(54-33)10-50-24(43)8-22(40)41)55-32-28(47)27(46)25(44)19(53-32)9-49-23(42)7-21(38)39/h1-6,19-20,25-29,31-33,44-48H,7-10H2,(H5-,34,35,36,37,38,39,40,41)/p+1/t19-,20-,25-,26-,27+,28-,29-,31+,32+,33-/m1/s1
InChIKey
CZWPTLXHQVGOCX-ANCFEZFISA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2-carboxyacetyl)oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.162 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.16928 260.7
[M+Na]+ 806.15122 263.5
[M-H]- 782.15472 260.0
[M+NH4]+ 801.19582 263.4
[M+K]+ 822.12516 258.6
[M+H-H2O]+ 766.15926 254.1
[M+HCOO]- 828.16020 264.7
[M+CH3COO]- 842.17585 268.0
[M+Na-2H]- 804.13667 287.7
[M]+ 783.16145 283.8
[M]- 783.16255 283.8
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

patents stripe