PubChemLite - Ferensimycin a (C34H60O10)

Structural Information

Molecular Formula

SMILES

CCC(C1C(CC(O1)(C)C2(C(CC(O2)(CC)C(C)O)C)O)C)C(=O)C(C)C(C(C)C3C(CC(C(O3)(C(C)C(=O)O)O)C)C)O

InChI

InChI=1S/C34H60O10/c1-12-25(29-18(4)15-31(11,42-29)34(41)20(6)16-32(13-2,44-34)24(10)35)27(37)21(7)26(36)22(8)28-17(3)14-19(5)33(40,43-28)23(9)30(38)39/h17-26,28-29,35-36,40-41H,12-16H2,1-11H3,(H,38,39)

InChIKey

KBMHUXNBEGGVEI-UHFFFAOYSA-N

Compound name

2-[6-[6-[5-[5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoic acid

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]+	629.42592	231.8
[M+Na]+	651.40786	229.4
[M+NH4]+	646.45246	235.2
[M+K]+	667.38180	238.9
[M-H]-	627.41136	230.7
[M+Na-2H]-	649.39331	249.3
[M]+	628.41809	230.8
[M]-	628.41919	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.42592

231.8

[M+Na]+

651.40786

229.4

[M+NH4]+

646.45246

235.2

[M+K]+

667.38180

238.9

[M-H]-

627.41136

230.7

[M+Na-2H]-

649.39331

249.3

[M]+

628.41809

230.8

[M]-

628.41919

230.8

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

Ferensimycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe