PubChemLite - 1,2,3,16,17,18-hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate) (C41H30O26)

Structural Information

Molecular Formula

SMILES

C1C2C(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(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

InChI

InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2

InChIKey

DPBVYZVSXAZMAY-UHFFFAOYSA-N

Compound name

[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-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]+	939.10982	287.5
[M+Na]+	961.09176	291.1
[M+NH4]+	956.13636	290.8
[M+K]+	977.06570	296.4
[M-H]-	937.09526	286.6
[M+Na-2H]-	959.07721	312.6
[M]+	938.10199	289.6
[M]-	938.10309	289.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.10982

287.5

[M+Na]+

961.09176

291.1

[M+NH4]+

956.13636

290.8

[M+K]+

977.06570

296.4

[M-H]-

937.09526

286.6

[M+Na-2H]-

959.07721

312.6

[M]+

938.10199

289.6

[M]-

938.10309

289.6

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

1,2,3,16,17,18-hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe