CID 15958475

[(21s,22r,23r)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C34H26O22
SMILES
C1C2[C@H](C([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
InChI
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)40)30(48)53-17-6-11-20(27(46)24(17)43)19-10(5-16(39)23(42)26(19)45)32(50)52-7-18-25(44)29(55-33(11)51)28(47)34(54-18)56-31(49)9-3-14(37)22(41)15(38)4-9/h1-6,18,25,28-29,34-47H,7H2/t18?,25-,28-,29?,34+/m1/s1
InChIKey
REMWHQXBHCEELJ-YFCFUVKGSA-N
Compound name
[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.09155 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.09883 271.1
[M+Na]+ 809.08077 276.2
[M-H]- 785.08427 270.2
[M+NH4]+ 804.12537 273.0
[M+K]+ 825.05471 265.3
[M+H-H2O]+ 769.08881 259.9
[M+HCOO]- 831.08975 274.1
[M+CH3COO]- 845.10540 277.2
[M+Na-2H]- 807.06622 291.6
[M]+ 786.09100 284.9
[M]- 786.09210 284.9
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.