CID 471122

Beta-d-glucopyranose, cyclic 4-7:6-5-((2s,6s)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2h-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)

Structural Information

Molecular Formula
C41H30O27
SMILES
C1[C@@H]2[C@H](C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O
InChI
InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32?,33?,39?,41-/m1/s1
InChIKey
QFJVFTCFAZSXCY-QTXLKUQUSA-N
Compound name
[(1S,8R,13R)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.0975 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.10478 292.4
[M+Na]+ 977.08672 297.2
[M-H]- 953.09022 293.6
[M+NH4]+ 972.13132 294.8
[M+K]+ 993.06066 285.2
[M+H-H2O]+ 937.09476 285.5
[M+HCOO]- 999.09570 295.4
[M+CH3COO]- 1013.1114 297.9
[M+Na-2H]- 975.07217 314.5
[M]+ 954.09695 306.6
[M]- 954.09805 306.6
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.