CID 42607332

N-arachidonoyl tyrosine

Structural Information

Molecular Formula
C29H41NO4
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

compound 2d structure
1
Annotation Hits

0
References

2
Patents

467.30356 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.