PubChemLite - Lipstatin (C29H49NO5)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](C/C=C\C/C=C\CCCCC)OC(=O)[C@H](CC(C)C)NC=O

InChI

InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)/b13-12-,16-15-/t24-,25-,26-,27-/m0/s1

InChIKey

OQMAKWGYQLJJIA-CUOOPAIESA-N

Compound name

[(2S,4Z,7Z)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate

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]+	492.36836	238.5
[M+Na]+	514.35030	234.6
[M-H]-	490.35380	223.8
[M+NH4]+	509.39490	233.3
[M+K]+	530.32424	234.7
[M+H-H2O]+	474.35834	223.4
[M+HCOO]-	536.35928	237.7
[M+CH3COO]-	550.37493	249.5
[M+Na-2H]-	512.33575	227.7
[M]+	491.36053	225.8
[M]-	491.36163	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.36836

238.5

[M+Na]+

514.35030

234.6

[M-H]-

490.35380

223.8

[M+NH4]+

509.39490

233.3

[M+K]+

530.32424

234.7

[M+H-H2O]+

474.35834

223.4

[M+HCOO]-

536.35928

237.7

[M+CH3COO]-

550.37493

249.5

[M+Na-2H]-

512.33575

227.7

[M]+

491.36053

225.8

[M]-

491.36163

225.8

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

Lipstatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe