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

literature stripe

Patent stripe

patents stripe