PubChemLite - N-oleoyl tryptophan (C29H44N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/b10-9-/t27-/m0/s1

InChIKey

XAKJNQLDKZLAKM-ZDQMOETHSA-N

Compound name

(2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

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]+	469.34248	225.6
[M+Na]+	491.32442	225.3
[M-H]-	467.32792	223.3
[M+NH4]+	486.36902	233.1
[M+K]+	507.29836	217.7
[M+H-H2O]+	451.33246	216.0
[M+HCOO]-	513.33340	240.2
[M+CH3COO]-	527.34905	236.5
[M+Na-2H]-	489.30987	220.3
[M]+	468.33465	229.9
[M]-	468.33575	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.34248

225.6

[M+Na]+

491.32442

225.3

[M-H]-

467.32792

223.3

[M+NH4]+

486.36902

233.1

[M+K]+

507.29836

217.7

[M+H-H2O]+

451.33246

216.0

[M+HCOO]-

513.33340

240.2

[M+CH3COO]-

527.34905

236.5

[M+Na-2H]-

489.30987

220.3

[M]+

468.33465

229.9

[M]-

468.33575

229.9

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

N-oleoyl tryptophan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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