PubChemLite - Tellimagradin i (C34H26O22)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Tellimagradin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe