PubChemLite - N-(5z,8z,11z,14z-eicosatetraenoyl)-l-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]+	418.33156	213.8
[M+Na]+	440.31350	222.5
[M+NH4]+	435.35810	217.4
[M+K]+	456.28744	218.6
[M-H]-	416.31700	210.4
[M+Na-2H]-	438.29895	209.4
[M]+	417.32373	215.2
[M]-	417.32483	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.33156

213.8

[M+Na]+

440.31350

222.5

[M+NH4]+

435.35810

217.4

[M+K]+

456.28744

218.6

[M-H]-

416.31700

210.4

[M+Na-2H]-

438.29895

209.4

[M]+

417.32373

215.2

[M]-

417.32483

215.2

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

N-(5z,8z,11z,14z-eicosatetraenoyl)-l-leucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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