CID 73179

Tellimagradin i

Structural Information

Molecular Formula
C34H26O22
SMILES
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20+,29-,30-/m1/s1
InChIKey
XUZYVFYOPRXTRB-GBJTXXJHSA-N
Compound name
[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

3
Patents

786.09155 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.09883 273.2
[M+Na]+ 809.08077 278.2
[M-H]- 785.08427 274.6
[M+NH4]+ 804.12537 275.3
[M+K]+ 825.05471 264.9
[M+H-H2O]+ 769.08881 257.7
[M+HCOO]- 831.08975 276.3
[M+CH3COO]- 845.10540 279.4
[M+Na-2H]- 807.06622 294.3
[M]+ 786.09100 288.6
[M]- 786.09210 288.6
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.