CID 122391299

Arachidonoylphenylalaninate

Structural Information

Molecular Formula
C29H41NO3
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1
InChIKey
YHLNAFGXMQKMQX-CYPURTGSSA-N
Compound name
(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

451.30865 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.31593 221.9
[M+Na]+ 474.29787 220.5
[M-H]- 450.30137 220.5
[M+NH4]+ 469.34247 229.1
[M+K]+ 490.27181 212.4
[M+H-H2O]+ 434.30591 212.5
[M+HCOO]- 496.30685 238.0
[M+CH3COO]- 510.32250 233.9
[M+Na-2H]- 472.28332 215.7
[M]+ 451.30810 224.0
[M]- 451.30920 224.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe