PubChemLite - N-docosahexaenoyl phenylalanine (C31H41NO3)

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](CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C31H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25,29H,2,5,8,11,14,17,23,26-27H2,1H3,(H,32,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t29-/m0/s1

InChIKey

FUOZUQXXOVQAMJ-ZANAJQNJSA-N

Compound name

(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-phenylpropanoic 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]+	476.31593	227.8
[M+Na]+	498.29787	226.3
[M-H]-	474.30137	226.1
[M+NH4]+	493.34247	234.0
[M+K]+	514.27181	216.5
[M+H-H2O]+	458.30591	218.3
[M+HCOO]-	520.30685	243.7
[M+CH3COO]-	534.32250	237.1
[M+Na-2H]-	496.28332	220.7
[M]+	475.30810	229.1
[M]-	475.30920	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.31593

227.8

[M+Na]+

498.29787

226.3

[M-H]-

474.30137

226.1

[M+NH4]+

493.34247

234.0

[M+K]+

514.27181

216.5

[M+H-H2O]+

458.30591

218.3

[M+HCOO]-

520.30685

243.7

[M+CH3COO]-

534.32250

237.1

[M+Na-2H]-

496.28332

220.7

[M]+

475.30810

229.1

[M]-

475.30920

229.1

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

N-docosahexaenoyl phenylalanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe