CID 460509

[(4's)-3',4'-tridecahydroxy-tetraoxo-spiro[[?]-2,2'-tetrahydrofuran]yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C47H36O31
SMILES
C1[C@@H](C(C2(O1)[C@@H]3C45CC6(O3)[C@]7([C@H]4C8=C(C(=C(C=C8C(=O)OC9C1C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)OC7([C@]6(O2)O)O)O)O)O
InChI
InChI=1S/C47H36O31/c48-13-1-9(2-14(49)23(13)54)35(61)75-39-32-31-29(19(71-39)7-69-36(62)10-3-15(50)24(55)27(58)20(10)21-11(37(63)72-31)4-16(51)25(56)28(21)59)74-41(65)42-8-43-45(66)33(42)22-12(38(64)73-32)5-17(52)26(57)30(22)76-47(45,68)46(43,67)78-44(40(42)77-43)34(60)18(53)6-70-44/h1-5,18-19,29,31-34,39-40,48-60,66-68H,6-8H2/t18-,19?,29?,31?,32?,33-,34?,39?,40-,42?,43?,44?,45-,46-,47?/m0/s1
InChIKey
KPCDAXWKXZQJKU-BLALAFMOSA-N
Compound name
[(2S,4'S,5S,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1096.124 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.1313 290.2
[M+Na]+ 1119.1132 296.4
[M-H]- 1095.1167 291.8
[M+NH4]+ 1114.1578 293.7
[M+K]+ 1135.0872 293.1
[M+H-H2O]+ 1079.1213 294.7
[M+HCOO]- 1141.1222 294.1
[M+CH3COO]- 1155.1379 296.0
[M+Na-2H]- 1117.0987 304.0
[M]+ 1096.1235 301.1
[M]- 1096.1245 301.1
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.