PubChemLite - N-arachidonoyl histidine (C26H39N3O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O

InChI

InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h6-7,9-10,12-13,15-16,21-22,24H,2-5,8,11,14,17-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1

InChIKey

ABUCWBYLNFOFEI-UGLSNKNVSA-N

Compound name

(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-(1H-imidazol-5-yl)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]+	442.30641	217.9
[M+Na]+	464.28835	217.0
[M-H]-	440.29185	213.2
[M+NH4]+	459.33295	224.1
[M+K]+	480.26229	209.1
[M+H-H2O]+	424.29639	207.8
[M+HCOO]-	486.29733	231.8
[M+CH3COO]-	500.31298	227.7
[M+Na-2H]-	462.27380	211.2
[M]+	441.29858	218.8
[M]-	441.29968	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.30641

217.9

[M+Na]+

464.28835

217.0

[M-H]-

440.29185

213.2

[M+NH4]+

459.33295

224.1

[M+K]+

480.26229

209.1

[M+H-H2O]+

424.29639

207.8

[M+HCOO]-

486.29733

231.8

[M+CH3COO]-

500.31298

227.7

[M+Na-2H]-

462.27380

211.2

[M]+

441.29858

218.8

[M]-

441.29968

218.8

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

N-arachidonoyl histidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe