CID 101545482

3-[[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4s,5r)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C55H57O30
SMILES
COC1=CC(=CC(=C1O)OC)C=CC(=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([O+]=C5C=C(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)O)C7=CC(=C(C=C7)O)O)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O
InChI
InChI=1S/C55H56O30/c1-74-34-12-23(13-35(75-2)44(34)68)5-10-41(65)84-51-43(67)31(61)19-78-54(51)85-52-48(72)46(70)38(20-76-40(64)9-4-22-3-7-27(57)29(59)11-22)83-55(52)81-36-17-26-32(79-50(36)24-6-8-28(58)30(60)14-24)15-25(56)16-33(26)80-53-49(73)47(71)45(69)37(82-53)21-77-42(66)18-39(62)63/h3-17,31,37-38,43,45-49,51-55,61,67,69-73H,18-21H2,1-2H3,(H6-,56,57,58,59,60,62,63,64,65,68)/p+1/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1
InChIKey
UDNNIZSPJILZFJ-GWCBQTKKSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1197.2935 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.3008 323.4
[M+Na]+ 1220.2827 329.5
[M-H]- 1196.2862 328.6
[M+NH4]+ 1215.3273 328.2
[M+K]+ 1236.2567 321.0
[M+H-H2O]+ 1180.2908 319.4
[M+HCOO]- 1242.2917 328.0
[M+CH3COO]- 1256.3074 329.6
[M+Na-2H]- 1218.2682 354.6
[M]+ 1197.2930 350.7
[M]- 1197.2940 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.