PubChemLite - N-docosahexaenoyl glutamic acid (C27H39NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-24(27(32)33)22-23-26(30)31/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H,28,29)(H,30,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1

InChIKey

NMAOXADCTJAFFT-PJEZTNATSA-N

Compound name

(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic 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]+	458.29012	215.8
[M+Na]+	480.27206	226.4
[M-H]-	456.27556	213.8
[M+NH4]+	475.31666	218.7
[M+K]+	496.24600	220.9
[M+H-H2O]+	440.28010	215.6
[M+HCOO]-	502.28104	220.8
[M+CH3COO]-	516.29669	231.3
[M+Na-2H]-	478.25751	206.1
[M]+	457.28229	210.8
[M]-	457.28339	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.29012

215.8

[M+Na]+

480.27206

226.4

[M-H]-

456.27556

213.8

[M+NH4]+

475.31666

218.7

[M+K]+

496.24600

220.9

[M+H-H2O]+

440.28010

215.6

[M+HCOO]-

502.28104

220.8

[M+CH3COO]-

516.29669

231.3

[M+Na-2H]-

478.25751

206.1

[M]+

457.28229

210.8

[M]-

457.28339

210.8

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

N-docosahexaenoyl glutamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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