PubChemLite - N-arachidonoyl tyrosine (C29H41NO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O

InChI

InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h6-7,9-10,12-13,15-16,20-23,27,31H,2-5,8,11,14,17-19,24H2,1H3,(H,30,32)(H,33,34)/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1

InChIKey

QUMCPEFSPGOHMM-CYPURTGSSA-N

Compound name

(2S)-3-(4-hydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]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]+	468.31084	223.9
[M+Na]+	490.29278	222.8
[M-H]-	466.29628	221.5
[M+NH4]+	485.33738	230.0
[M+K]+	506.26672	214.8
[M+H-H2O]+	450.30082	214.9
[M+HCOO]-	512.30176	238.8
[M+CH3COO]-	526.31741	234.9
[M+Na-2H]-	488.27823	216.8
[M]+	467.30301	226.0
[M]-	467.30411	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.31084

223.9

[M+Na]+

490.29278

222.8

[M-H]-

466.29628

221.5

[M+NH4]+

485.33738

230.0

[M+K]+

506.26672

214.8

[M+H-H2O]+

450.30082

214.9

[M+HCOO]-

512.30176

238.8

[M+CH3COO]-

526.31741

234.9

[M+Na-2H]-

488.27823

216.8

[M]+

467.30301

226.0

[M]-

467.30411

226.0

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

N-arachidonoyl tyrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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