CID 101918994

3-[[(2r,3s,4s,5r,6s)-6-[7-[(2s,3r,4s,5s,6r)-6-[[(e)-3-[4-[(2s,3r,4s,5s,6r)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C54H55O29
SMILES
C1=CC(=CC=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)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C54H54O29/c55-25-7-5-24(6-8-25)51-34(80-54-50(73)47(70)44(67)37(83-54)21-76-41(64)18-38(60)61)17-27-29(57)15-26(16-33(27)78-51)77-52-48(71)45(68)42(65)35(81-52)19-74-40(63)12-4-23-2-10-32(31(59)14-23)79-53-49(72)46(69)43(66)36(82-53)20-75-39(62)11-3-22-1-9-28(56)30(58)13-22/h1-17,35-37,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62)/p+1/b12-4+/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,50-,52-,53-,54-/m1/s1
InChIKey
BSASCOCSWDJREE-YWLJBDFGSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[7-[(2S,3R,4S,5S,6R)-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromenylium-3-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

1167.283 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1168.2903 317.1
[M+Na]+ 1190.2722 323.1
[M-H]- 1166.2757 321.7
[M+NH4]+ 1185.3168 321.8
[M+K]+ 1206.2462 315.5
[M+H-H2O]+ 1150.2803 312.5
[M+HCOO]- 1212.2812 321.7
[M+CH3COO]- 1226.2969 323.4
[M+Na-2H]- 1188.2577 348.2
[M]+ 1167.2825 344.7
[M]- 1167.2835 344.7
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.