PubChemLite - N-linolenoyl glutamine (C23H38N2O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O

InChI

InChI=1S/C23H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1

InChIKey

FEFAAEYMDHYUFL-IWFQAGGASA-N

Compound name

(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic 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]+	407.29045	208.4
[M+Na]+	429.27239	207.2
[M-H]-	405.27589	208.2
[M+NH4]+	424.31699	211.1
[M+K]+	445.24633	202.1
[M+H-H2O]+	389.28043	200.2
[M+HCOO]-	451.28137	212.5
[M+CH3COO]-	465.29702	228.7
[M+Na-2H]-	427.25784	200.8
[M]+	406.28262	203.3
[M]-	406.28372	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.29045

208.4

[M+Na]+

429.27239

207.2

[M-H]-

405.27589

208.2

[M+NH4]+

424.31699

211.1

[M+K]+

445.24633

202.1

[M+H-H2O]+

389.28043

200.2

[M+HCOO]-

451.28137

212.5

[M+CH3COO]-

465.29702

228.7

[M+Na-2H]-

427.25784

200.8

[M]+

406.28262

203.3

[M]-

406.28372

203.3

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

N-linolenoyl glutamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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