PubChemLite - Antibiotic x 14889c (C33H58O10)

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)(CC(=O)O)O)C)C)O

InChI

InChI=1S/C33H58O10/c1-11-24(29-18(4)14-30(10,41-29)33(40)20(6)15-31(12-2,43-33)23(9)34)27(38)21(7)26(37)22(8)28-17(3)13-19(5)32(39,42-28)16-25(35)36/h17-24,26,28-29,34,37,39-40H,11-16H2,1-10H3,(H,35,36)

InChIKey

PMDYHIAMOYUOJS-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]acetic 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]+	615.41028	236.2
[M+Na]+	637.39222	234.5
[M-H]-	613.39572	238.9
[M+NH4]+	632.43682	242.4
[M+K]+	653.36616	238.9
[M+H-H2O]+	597.40026	239.3
[M+HCOO]-	659.40120	232.2
[M+CH3COO]-	673.41685	260.6
[M+Na-2H]-	635.37767	249.0
[M]+	614.40245	238.8
[M]-	614.40355	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.41028

236.2

[M+Na]+

637.39222

234.5

[M-H]-

613.39572

238.9

[M+NH4]+

632.43682

242.4

[M+K]+

653.36616

238.9

[M+H-H2O]+

597.40026

239.3

[M+HCOO]-

659.40120

232.2

[M+CH3COO]-

673.41685

260.6

[M+Na-2H]-

635.37767

249.0

[M]+

614.40245

238.8

[M]-

614.40355

238.8

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

Antibiotic x 14889c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe