PubChemLite - N-oleoyl-dl-tryptophan ethyl ester (C31H48N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC

InChI

InChI=1S/C31H48N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36-4-2)24-26-25-32-28-22-20-19-21-27(26)28/h11-12,19-22,25,29,32H,3-10,13-18,23-24H2,1-2H3,(H,33,34)/b12-11+

InChIKey

LCMBCJFAKQBFGZ-VAWYXSNFSA-N

Compound name

ethyl 3-(1H-indol-3-yl)-2-[[(E)-octadec-9-enoyl]amino]propanoate

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]+	497.37378	235.2
[M+Na]+	519.35572	234.4
[M-H]-	495.35922	233.9
[M+NH4]+	514.40032	242.3
[M+K]+	535.32966	227.2
[M+H-H2O]+	479.36376	225.0
[M+HCOO]-	541.36470	250.5
[M+CH3COO]-	555.38035	243.9
[M+Na-2H]-	517.34117	229.2
[M]+	496.36595	241.9
[M]-	496.36705	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.37378

235.2

[M+Na]+

519.35572

234.4

[M-H]-

495.35922

233.9

[M+NH4]+

514.40032

242.3

[M+K]+

535.32966

227.2

[M+H-H2O]+

479.36376

225.0

[M+HCOO]-

541.36470

250.5

[M+CH3COO]-

555.38035

243.9

[M+Na-2H]-

517.34117

229.2

[M]+

496.36595

241.9

[M]-

496.36705

241.9

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

N-oleoyl-dl-tryptophan ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe