PubChemLite - Esterastin (C28H46N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C(OC1=O)CC(CC=CCC=CCCCCC)OC(=O)C(CC(=O)N)NC(=O)C

InChI

InChI=1S/C28H46N2O6/c1-4-6-8-10-11-12-13-14-15-17-22(35-28(34)24(20-26(29)32)30-21(3)31)19-25-23(27(33)36-25)18-16-9-7-5-2/h11-12,14-15,22-25H,4-10,13,16-20H2,1-3H3,(H2,29,32)(H,30,31)

InChIKey

JKNGELGDDBUFHG-UHFFFAOYSA-N

Compound name

1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl 2-acetamido-4-amino-4-oxobutanoate

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]+	507.34288	224.0
[M+Na]+	529.32482	237.6
[M-H]-	505.32832	226.6
[M+NH4]+	524.36942	231.9
[M+K]+	545.29876	232.2
[M+H-H2O]+	489.33286	227.0
[M+HCOO]-	551.33380	231.8
[M+CH3COO]-	565.34945	253.0
[M+Na-2H]-	527.31027	230.7
[M]+	506.33505	220.3
[M]-	506.33615	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.34288

224.0

[M+Na]+

529.32482

237.6

[M-H]-

505.32832

226.6

[M+NH4]+

524.36942

231.9

[M+K]+

545.29876

232.2

[M+H-H2O]+

489.33286

227.0

[M+HCOO]-

551.33380

231.8

[M+CH3COO]-

565.34945

253.0

[M+Na-2H]-

527.31027

230.7

[M]+

506.33505

220.3

[M]-

506.33615

220.3

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

Esterastin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe