PubChemLite - Lyngbyabellin c (C24H30Cl2N2O8S2)

Structural Information

Molecular Formula

SMILES

CCC(C)(C1C2=NC(=CS2)C(=O)OCC(C3=NC(=CS3)C(=O)OC(C(C(=O)O1)C)CCCC(C)(Cl)Cl)O)O

InChI

InChI=1S/C24H30Cl2N2O8S2/c1-5-23(3,33)17-19-28-13(10-38-19)21(31)34-9-15(29)18-27-14(11-37-18)22(32)35-16(12(2)20(30)36-17)7-6-8-24(4,25)26/h10-12,15-17,29,33H,5-9H2,1-4H3

InChIKey

OVRPLXYGNATYDY-UHFFFAOYSA-N

Compound name

12-(4,4-dichloropentyl)-5-hydroxy-16-(2-hydroxybutan-2-yl)-13-methyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione

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]+	609.08938	235.6
[M+Na]+	631.07132	243.2
[M-H]-	607.07482	236.1
[M+NH4]+	626.11592	238.1
[M+K]+	647.04526	243.7
[M+H-H2O]+	591.07936	240.7
[M+HCOO]-	653.08030	224.5
[M+CH3COO]-	667.09595	242.1
[M+Na-2H]-	629.05677	234.9
[M]+	608.08155	246.6
[M]-	608.08265	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.08938

235.6

[M+Na]+

631.07132

243.2

[M-H]-

607.07482

236.1

[M+NH4]+

626.11592

238.1

[M+K]+

647.04526

243.7

[M+H-H2O]+

591.07936

240.7

[M+HCOO]-

653.08030

224.5

[M+CH3COO]-

667.09595

242.1

[M+Na-2H]-

629.05677

234.9

[M]+

608.08155

246.6

[M]-

608.08265

246.6

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

Lyngbyabellin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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