PubChemLite - Lyngbyabellin o (C24H32Cl2N2O9S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H](CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)[C@@H](CO)O)C(=O)O[C@H](C2=NC(=CS2)C(=O)OC)C(C)(C)O

InChI

InChI=1S/C24H32Cl2N2O9S2/c1-12(20(31)37-17(23(2,3)34)19-28-13(10-39-19)21(32)35-5)16(7-6-8-24(4,25)26)36-22(33)14-11-38-18(27-14)15(30)9-29/h10-12,15-17,29-30,34H,6-9H2,1-5H3/t12-,15+,16-,17+/m0/s1

InChIKey

FQAXEPWBFFKCAO-NKKGCODLSA-N

Compound name

[(2S,3S)-7,7-dichloro-1-[(1S)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-1,2-dihydroxyethyl]-1,3-thiazole-4-carboxylate

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]+	627.09993	227.6
[M+Na]+	649.08187	228.0
[M-H]-	625.08537	228.9
[M+NH4]+	644.12647	230.4
[M+K]+	665.05581	226.9
[M+H-H2O]+	609.08991	224.8
[M+HCOO]-	671.09085	219.1
[M+CH3COO]-	685.10650	245.7
[M+Na-2H]-	647.06732	222.0
[M]+	626.09210	241.1
[M]-	626.09320	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.09993

227.6

[M+Na]+

649.08187

228.0

[M-H]-

625.08537

228.9

[M+NH4]+

644.12647

230.4

[M+K]+

665.05581

226.9

[M+H-H2O]+

609.08991

224.8

[M+HCOO]-

671.09085

219.1

[M+CH3COO]-

685.10650

245.7

[M+Na-2H]-

647.06732

222.0

[M]+

626.09210

241.1

[M]-

626.09320

241.1

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

Lyngbyabellin o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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