CID 53477517

15-hete-da

Structural Information

Molecular Formula
C28H41NO4
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33)/b5-4-,10-8-,11-9-,17-14+/t25-/m0/s1
InChIKey
ZEUFFCDZMMBNBG-FZYBTBMFSA-N
Compound name
(5Z,8Z,11Z,13E,15S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-15-hydroxyicosa-5,8,11,13-tetraenamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.30356 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.31084 220.2
[M+Na]+ 478.29278 219.9
[M-H]- 454.29628 216.8
[M+NH4]+ 473.33738 226.5
[M+K]+ 494.26672 211.4
[M+H-H2O]+ 438.30082 211.5
[M+HCOO]- 500.30176 234.6
[M+CH3COO]- 514.31741 230.9
[M+Na-2H]- 476.27823 213.6
[M]+ 455.30301 221.7
[M]- 455.30411 221.7
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.