PubChemLite - N-arachidonoyl isoleucine (C26H43NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(26(29)30)23(3)5-2/h9-10,12-13,15-16,18-19,23,25H,4-8,11,14,17,20-22H2,1-3H3,(H,27,28)(H,29,30)/b10-9-,13-12-,16-15-,19-18-/t23-,25-/m0/s1

InChIKey

PDJHDVCMHSOQTA-JIAPQDDQSA-N

Compound name

(2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-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]+	418.33156	215.5
[M+Na]+	440.31350	214.3
[M-H]-	416.31700	210.7
[M+NH4]+	435.35810	218.2
[M+K]+	456.28744	207.9
[M+H-H2O]+	400.32154	207.7
[M+HCOO]-	462.32248	219.9
[M+CH3COO]-	476.33813	230.1
[M+Na-2H]-	438.29895	207.1
[M]+	417.32373	212.4
[M]-	417.32483	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.33156

215.5

[M+Na]+

440.31350

214.3

[M-H]-

416.31700

210.7

[M+NH4]+

435.35810

218.2

[M+K]+

456.28744

207.9

[M+H-H2O]+

400.32154

207.7

[M+HCOO]-

462.32248

219.9

[M+CH3COO]-

476.33813

230.1

[M+Na-2H]-

438.29895

207.1

[M]+

417.32373

212.4

[M]-

417.32483

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 isoleucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe