PubChemLite - Antibiotic x 14889a (C33H60O8)

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)C)C)O

InChI

InChI=1S/C33H60O8/c1-12-25(27(36)22(8)26(35)23(9)28-18(4)15-20(6)32(37,14-3)40-28)29-19(5)16-30(11,39-29)33(38)21(7)17-31(13-2,41-33)24(10)34/h18-26,28-29,34-35,37-38H,12-17H2,1-11H3

InChIKey

CQTXDSXQPBLXND-UHFFFAOYSA-N

Compound name

7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one

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]+	585.43611	228.4
[M+Na]+	607.41805	228.3
[M+NH4]+	602.46265	234.0
[M+K]+	623.39199	227.0
[M-H]-	583.42155	229.5
[M+Na-2H]-	605.40350	227.2
[M]+	584.42828	228.6
[M]-	584.42938	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43611

228.4

[M+Na]+

607.41805

228.3

[M+NH4]+

602.46265

234.0

[M+K]+

623.39199

227.0

[M-H]-

583.42155

229.5

[M+Na-2H]-

605.40350

227.2

[M]+

584.42828

228.6

[M]-

584.42938

228.6

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

Antibiotic x 14889a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe