CID 121232672

N-[(12s)-hydroperoxy-(5z,8z,10e,14z)-icosatetraenoyl]alaninate

Structural Information

Molecular Formula
C23H37NO5
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(=O)O)OO
InChI
InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1
InChIKey
HEDNIHSKHKFUON-RTYQQCFVSA-N
Compound name
(2S)-2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.26718 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.27446 209.5
[M+Na]+ 430.25640 215.5
[M+NH4]+ 425.30100 211.1
[M+K]+ 446.23034 211.7
[M-H]- 406.25990 205.9
[M+Na-2H]- 428.24185 201.1
[M]+ 407.26663 209.0
[M]- 407.26773 209.0
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.