CID 475274

(3-undecahydroxy-5-hexaoxo-spiro[2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6,6'-[?]]yl) 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C47H34O31
SMILES
C1C(C2C(O1)C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O
InChI
InChI=1S/C47H34O31/c48-13-1-9(2-14(49)24(13)55)37(61)76-41-34-33-31(19(71-41)8-70-38(62)10-3-15(50)25(56)28(59)21(10)22-11(39(63)72-33)4-16(51)26(57)29(22)60)75-42(65)44-6-20(54)46(67,78-45(44)36-30(74-43(45)66)18(53)7-69-36)47(68)35(44)23-12(40(64)73-34)5-17(52)27(58)32(23)77-47/h1-5,18-19,30-31,33-36,41,48-53,55-60,67-68H,6-8H2
InChIKey
JQLTURFRSSABCT-UHFFFAOYSA-N
Compound name
(3,10',11',12',15',16',17',31',32',36',37'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[2,3,3a,6a-tetrahydrofuro[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

0
References

0
Patents

1094.1084 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.1157 277.3
[M+Na]+ 1117.0976 283.8
[M-H]- 1093.1011 279.5
[M+NH4]+ 1112.1422 281.6
[M+K]+ 1133.0716 282.3
[M+H-H2O]+ 1077.1057 283.8
[M+HCOO]- 1139.1066 282.2
[M+CH3COO]- 1153.1223 284.5
[M+Na-2H]- 1115.0831 293.4
[M]+ 1094.1079 291.1
[M]- 1094.1089 291.1
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.