PubChemLite - Schembl13197336 (C34H22O22)

Structural Information

Molecular Formula

SMILES

C1C2C(C(=C(C(=O)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(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C34H22O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27,35-46H,7H2

InChIKey

UEHSSTYZXFBDNL-UHFFFAOYSA-N

Compound name

[3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,11,19,21-heptaen-11-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]+	783.06758	273.5
[M+Na]+	805.04952	279.2
[M-H]-	781.05302	273.5
[M+NH4]+	800.09412	275.8
[M+K]+	821.02346	266.9
[M+H-H2O]+	765.05756	262.1
[M+HCOO]-	827.05850	276.8
[M+CH3COO]-	841.07415	279.9
[M+Na-2H]-	803.03497	293.9
[M]+	782.05975	288.9
[M]-	782.06085	288.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.06758

273.5

[M+Na]+

805.04952

279.2

[M-H]-

781.05302

273.5

[M+NH4]+

800.09412

275.8

[M+K]+

821.02346

266.9

[M+H-H2O]+

765.05756

262.1

[M+HCOO]-

827.05850

276.8

[M+CH3COO]-

841.07415

279.9

[M+Na-2H]-

803.03497

293.9

[M]+

782.05975

288.9

[M]-

782.06085

288.9

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

Schembl13197336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe