CID 53477514

15-hete-gaba

Structural Information

Molecular Formula
C24H39NO4
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O)O
InChI
InChI=1S/C24H39NO4/c1-2-3-13-17-22(26)18-14-11-9-7-5-4-6-8-10-12-15-19-23(27)25-21-16-20-24(28)29/h4-5,8-11,14,18,22,26H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,27)(H,28,29)/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1
InChIKey
DNZJMTXSNAUPHB-ORLNMRMGSA-N
Compound name
4-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.2879 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.29518 208.9
[M+Na]+ 428.27712 208.1
[M-H]- 404.28062 204.9
[M+NH4]+ 423.32172 209.9
[M+K]+ 444.25106 201.4
[M+H-H2O]+ 388.28516 201.2
[M+HCOO]- 450.28610 216.2
[M+CH3COO]- 464.30175 223.1
[M+Na-2H]- 426.26257 202.3
[M]+ 405.28735 211.4
[M]- 405.28845 211.4
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.