N-arachidonoyl leucine (C26H43NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1

InChIKey

WNCPUJGFGSAQTQ-FBDUAZINSA-N

Compound name

(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoic 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]+	418.331556	215.5
[M+Na]+	440.313498	214.3
[M-H]-	416.317004	210.7
[M+NH4]+	435.358103	218.2
[M+K]+	456.287438	207.9
[M+H-H2O]+	400.321540	207.7
[M+HCOO]-	462.322481	219.9
[M+CH3COO]-	476.338131	230.1
[M+Na-2H]-	438.298946	207.1
[M]+	417.32373142	212.4
[M]-	417.32482858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.331556

215.5

[M+Na]+

440.313498

214.3

[M-H]-

416.317004

210.7

[M+NH4]+

435.358103

218.2

[M+K]+

456.287438

207.9

[M+H-H2O]+

400.321540

207.7

[M+HCOO]-

462.322481

219.9

[M+CH3COO]-

476.338131

230.1

[M+Na-2H]-

438.298946

207.1

[M]+

417.32373142

212.4

[M]-

417.32482858

212.4

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

N-arachidonoyl leucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe