PubChemLite - Lyngbyabellin g (C23H28Cl2N2O8S2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](OC(=O)C2=CSC(=N2)[C@@H](COC(=O)C3=CSC(=N3)[C@@H](OC1=O)C(C)(C)O)O)CCCC(C)(Cl)Cl

InChI

InChI=1S/C23H28Cl2N2O8S2/c1-11-15(6-5-7-23(4,24)25)34-21(31)13-10-36-17(26-13)14(28)8-33-20(30)12-9-37-18(27-12)16(22(2,3)32)35-19(11)29/h9-11,14-16,28,32H,5-8H2,1-4H3/t11-,14+,15-,16+/m0/s1

InChIKey

HPCFVGQULNKVOH-BJKJVOPESA-N

Compound name

(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-5-hydroxy-16-(2-hydroxypropan-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]+	595.07368	231.8
[M+Na]+	617.05562	239.8
[M-H]-	593.05912	232.4
[M+NH4]+	612.10022	234.7
[M+K]+	633.02956	240.4
[M+H-H2O]+	577.06366	237.0
[M+HCOO]-	639.06460	220.9
[M+CH3COO]-	653.08025	239.5
[M+Na-2H]-	615.04107	231.4
[M]+	594.06585	242.4
[M]-	594.06695	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.07368

231.8

[M+Na]+

617.05562

239.8

[M-H]-

593.05912

232.4

[M+NH4]+

612.10022

234.7

[M+K]+

633.02956

240.4

[M+H-H2O]+

577.06366

237.0

[M+HCOO]-

639.06460

220.9

[M+CH3COO]-

653.08025

239.5

[M+Na-2H]-

615.04107

231.4

[M]+

594.06585

242.4

[M]-

594.06695

242.4

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

Lyngbyabellin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe