CID 10606053

Hruuedkbmvpxjt-qsgssdsjsa-

Structural Information

Molecular Formula
C45H49O27
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=[O+]C6=CC(=CC(=C6C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C45H48O27/c46-13-26-33(55)36(58)39(61)43(70-26)67-23-7-17(8-24(32(23)54)68-44-40(62)37(59)34(56)27(71-44)14-64-30(52)6-3-16-1-4-18(47)5-2-16)42-25(11-20-21(49)9-19(48)10-22(20)66-42)69-45-41(63)38(60)35(57)28(72-45)15-65-31(53)12-29(50)51/h1-11,26-28,33-41,43-46,55-63H,12-15H2,(H4-,47,48,49,50,51,52,54)/p+1/t26-,27-,28-,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44-,45-/m1/s1
InChIKey
HRUUEDKBMVPXJT-QSGSSDSJSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]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

1021.2461 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.2534 296.8
[M+Na]+ 1044.2353 301.7
[M-H]- 1020.2388 298.4
[M+NH4]+ 1039.2799 300.7
[M+K]+ 1060.2093 296.4
[M+H-H2O]+ 1004.2434 293.8
[M+HCOO]- 1066.2443 301.1
[M+CH3COO]- 1080.2600 303.4
[M+Na-2H]- 1042.2208 327.0
[M]+ 1021.2456 320.8
[M]- 1021.2466 320.8
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.