CID 53477511

15-hete-ala

Structural Information

Molecular Formula
C23H37NO4
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(=O)O)O
InChI
InChI=1S/C23H37NO4/c1-3-4-14-17-21(25)18-15-12-10-8-6-5-7-9-11-13-16-19-22(26)24-20(2)23(27)28/h5-6,9-12,15,18,20-21,25H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,26)(H,27,28)/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1
InChIKey
BSSPZJCPGUJIQC-KWECEVBASA-N
Compound name
(2S)-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.27225 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.27953 205.2
[M+Na]+ 414.26147 204.7
[M-H]- 390.26497 199.9
[M+NH4]+ 409.30607 207.0
[M+K]+ 430.23541 198.8
[M+H-H2O]+ 374.26951 197.9
[M+HCOO]- 436.27045 209.8
[M+CH3COO]- 450.28610 220.9
[M+Na-2H]- 412.24692 197.9
[M]+ 391.27170 206.7
[M]- 391.27280 206.7
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.