CID 53477509

15-hete-gly

Structural Information

Molecular Formula
C22H35NO4
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O)O
InChI
InChI=1S/C22H35NO4/c1-2-3-13-16-20(24)17-14-11-9-7-5-4-6-8-10-12-15-18-21(25)23-19-22(26)27/h4-5,8-11,14,17,20,24H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,25)(H,26,27)/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1
InChIKey
AFWJZEQUUAAITC-RQYADBJFSA-N
Compound name
2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.25662 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.26390 200.3
[M+Na]+ 400.24584 200.3
[M-H]- 376.24934 195.1
[M+NH4]+ 395.29044 202.8
[M+K]+ 416.21978 194.1
[M+H-H2O]+ 360.25388 193.0
[M+HCOO]- 422.25482 209.8
[M+CH3COO]- 436.27047 217.2
[M+Na-2H]- 398.23129 194.7
[M]+ 377.25607 202.1
[M]- 377.25717 202.1
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.