CID 53477519

12-hete-g

Structural Information

Molecular Formula
C23H38O5
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO)O
InChI
InChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
InChIKey
VOBREYBFMGVDHP-KUJNIBRASA-N
Compound name
1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.2719 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.27918 205.4
[M+Na]+ 417.26112 205.2
[M-H]- 393.26462 198.6
[M+NH4]+ 412.30572 200.7
[M+K]+ 433.23506 199.0
[M+H-H2O]+ 377.26916 198.4
[M+HCOO]- 439.27010 208.0
[M+CH3COO]- 453.28575 215.3
[M+Na-2H]- 415.24657 198.6
[M]+ 394.27135 208.7
[M]- 394.27245 208.7
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.