CID 492393

Schembl27825267

Structural Information

Molecular Formula
C47H34O32
SMILES
C1[C@@H]([C@@H]2C(O1)([C@@]3(C(=O)O2)C45CC(=O)C(O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@@H]9[C@@H]([C@@H](COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)O[C@H]8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
InChI
InChI=1S/C47H34O32/c48-13-1-9(2-14(49)24(13)55)36(61)77-40-33-32-30(19(72-40)8-70-37(62)10-3-15(50)25(56)28(59)21(10)22-11(38(63)73-32)4-16(51)26(57)29(22)60)75-41(65)43-6-20(54)45(67,79-44(43)42(66)76-35-18(53)7-71-47(35,44)69)46(68)34(43)23-12(39(64)74-33)5-17(52)27(58)31(23)78-46/h1-5,18-19,30,32-35,40,48-53,55-60,67-69H,6-8H2/t18-,19+,30+,32-,33+,34+,35+,40-,43?,44+,45?,46+,47?/m0/s1
InChIKey
XCXWMHRRISFUFF-HPJHKSEOSA-N
Compound name
[(3S,3aR,4'R,5'S,6R,23'R,25'S,26'R,35'R,36'R)-3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1110.1033 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.1106 282.4
[M+Na]+ 1133.0925 288.9
[M-H]- 1109.0960 284.7
[M+NH4]+ 1128.1371 286.5
[M+K]+ 1149.0665 286.3
[M+H-H2O]+ 1093.1006 288.6
[M+HCOO]- 1155.1015 287.1
[M+CH3COO]- 1169.1172 289.2
[M+Na-2H]- 1131.0780 298.0
[M]+ 1110.1028 295.0
[M]- 1110.1038 295.0
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.