CID 53477516

12-hete-t

Structural Information

Molecular Formula
C22H37NO5S
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O)O
InChI
InChI=1S/C22H37NO5S/c1-2-3-4-5-10-13-16-21(24)17-14-11-8-6-7-9-12-15-18-22(25)23-19-20-29(26,27)28/h7-11,13-14,17,21,24H,2-6,12,15-16,18-20H2,1H3,(H,23,25)(H,26,27,28)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
InChIKey
MXYVCCTWGGKTFE-KUJNIBRASA-N
Compound name
2-[[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.23926 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.24654 207.6
[M+Na]+ 450.22848 207.6
[M-H]- 426.23198 202.1
[M+NH4]+ 445.27308 210.1
[M+K]+ 466.20242 200.0
[M+H-H2O]+ 410.23652 200.2
[M+HCOO]- 472.23746 219.8
[M+CH3COO]- 486.25311 221.5
[M+Na-2H]- 448.21393 202.4
[M]+ 427.23871 212.1
[M]- 427.23981 212.1
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.