PubChemLite - N-arachidonoyl glutamine (C25H40N2O4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(=O)N)C(=O)O

InChI

InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1

InChIKey

XNAYJICFDMIWEO-HUDVFFLJSA-N

Compound name

(2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	433.30608	214.6
[M+Na]+	455.28802	226.6
[M-H]-	431.29152	213.2
[M+NH4]+	450.33262	216.3
[M+K]+	471.26196	219.9
[M+H-H2O]+	415.29606	207.1
[M+HCOO]-	477.29700	217.5
[M+CH3COO]-	491.31265	233.2
[M+Na-2H]-	453.27347	207.1
[M]+	432.29825	207.8
[M]-	432.29935	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.30608

214.6

[M+Na]+

455.28802

226.6

[M-H]-

431.29152

213.2

[M+NH4]+

450.33262

216.3

[M+K]+

471.26196

219.9

[M+H-H2O]+

415.29606

207.1

[M+HCOO]-

477.29700

217.5

[M+CH3COO]-

491.31265

233.2

[M+Na-2H]-

453.27347

207.1

[M]+

432.29825

207.8

[M]-

432.29935

207.8

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

N-arachidonoyl glutamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe