PubChemLite - Diphlorethohydroxycarmalol nonaacetate (C42H34O22)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C3C(=C2OC(=O)C)OC4=CC(=C(C(=C4O3)OC(=O)C)OC(=O)C)OC5=C(C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C42H34O22/c1-17(43)52-26-10-27(53-18(2)44)12-28(11-26)61-38-32(57-22(6)48)15-34-40(42(38)60-25(9)51)64-35-16-33(37(58-23(7)49)41(39(35)63-34)59-24(8)50)62-36-30(55-20(4)46)13-29(54-19(3)45)14-31(36)56-21(5)47/h10-16H,1-9H3

InChIKey

FIDAGFIFDTWHJG-UHFFFAOYSA-N

Compound name

[3-acetyloxy-5-[1,3,6,7-tetraacetyloxy-8-(2,4,6-triacetyloxyphenoxy)dibenzo-p-dioxin-2-yl]oxyphenyl] acetate

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]+	891.16148	281.8
[M+Na]+	913.14342	284.1
[M-H]-	889.14692	288.6
[M+NH4]+	908.18802	285.2
[M+K]+	929.11736	269.4
[M+H-H2O]+	873.15146	269.7
[M+HCOO]-	935.15240	286.1
[M+CH3COO]-	949.16805	289.0
[M+Na-2H]-	911.12887	306.2
[M]+	890.15365	308.6
[M]-	890.15475	308.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.16148

281.8

[M+Na]+

913.14342

284.1

[M-H]-

889.14692

288.6

[M+NH4]+

908.18802

285.2

[M+K]+

929.11736

269.4

[M+H-H2O]+

873.15146

269.7

[M+HCOO]-

935.15240

286.1

[M+CH3COO]-

949.16805

289.0

[M+Na-2H]-

911.12887

306.2

[M]+

890.15365

308.6

[M]-

890.15475

308.6

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

Diphlorethohydroxycarmalol nonaacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe