PubChemLite - Antibiotic x 14889d (C33H58O7)

Structural Information

Molecular Formula

SMILES

CCC(C1C(CC(O1)(C)C23C(CC(O2)(C(O3)C)CC)C)C)C(=O)C(C)C(C(C)C4C(CC(C(O4)(CC)O)C)C)O

InChI

InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3

InChIKey

HTVYQCLJTJPTPF-UHFFFAOYSA-N

Compound name

3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-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]+	567.42558	225.7
[M+Na]+	589.40752	226.8
[M+NH4]+	584.45212	233.5
[M+K]+	605.38146	225.6
[M-H]-	565.41102	229.0
[M+Na-2H]-	587.39297	223.2
[M]+	566.41775	226.9
[M]-	566.41885	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.42558

225.7

[M+Na]+

589.40752

226.8

[M+NH4]+

584.45212

233.5

[M+K]+

605.38146

225.6

[M-H]-

565.41102

229.0

[M+Na-2H]-

587.39297

223.2

[M]+

566.41775

226.9

[M]-

566.41885

226.9

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

Antibiotic x 14889d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe