CID 119058211

N-[(15s)-hydroperoxy-(5z,8z,11z,13e)-icosatetraenoyl]glycinate

Structural Information

Molecular Formula
C22H35NO5
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O)OO
InChI
InChI=1S/C22H35NO5/c1-2-3-13-16-20(28-27)17-14-11-9-7-5-4-6-8-10-12-15-18-21(24)23-19-22(25)26/h4-5,8-11,14,17,20,27H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1
InChIKey
BBMKNIXRDCQCME-RQYADBJFSA-N
Compound name
2-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.25153 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.25881 202.4
[M+Na]+ 416.24075 202.3
[M-H]- 392.24425 201.4
[M+NH4]+ 411.28535 205.8
[M+K]+ 432.21469 196.7
[M+H-H2O]+ 376.24879 194.8
[M+HCOO]- 438.24973 212.2
[M+CH3COO]- 452.26538 219.2
[M+Na-2H]- 414.22620 197.0
[M]+ 393.25098 205.6
[M]- 393.25208 205.6
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.