CID 16131357

Dtxsid30178948

Structural Information

Molecular Formula
C68H54O19
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@](O2)(COC(=O)C3=CC=CC=C3)[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C68H54O19/c69-41-52-54(80-61(72)46-29-13-3-14-30-46)56(82-63(74)48-33-17-5-18-34-48)58(84-65(76)50-37-21-7-22-38-50)68(86-52,87-66(77)51-39-23-8-24-40-51)67(43-79-60(71)45-27-11-2-12-28-45)57(83-64(75)49-35-19-6-20-36-49)55(81-62(73)47-31-15-4-16-32-47)53(85-67)42-78-59(70)44-25-9-1-10-26-44/h1-40,52-58,69H,41-43H2/t52-,53-,54-,55-,56+,57+,58-,67+,68+/m1/s1
InChIKey
WWZRLWYKZDWIBA-OENJSFRGSA-N
Compound name
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrabenzoyloxy-6-(hydroxymethyl)oxan-2-yl]oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1174.3259 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.3332 308.5
[M+Na]+ 1197.3151 317.3
[M-H]- 1173.3186 319.2
[M+NH4]+ 1192.3597 314.7
[M+K]+ 1213.2891 303.2
[M+H-H2O]+ 1157.3232 287.7
[M+HCOO]- 1219.3241 314.8
[M+CH3COO]- 1233.3398 316.5
[M+Na-2H]- 1195.3006 330.4
[M]+ 1174.3254 348.2
[M]- 1174.3264 348.2
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

No patent data available for this compound.