CID 132282532

Chebi:140293

Structural Information

Molecular Formula
C22H32O4
SMILES
CC/C=C\CC(/C=C/C=C\C=C\C=C\C1C(O1)CCCCCC(=O)O)O
InChI
InChI=1S/C22H32O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-7,9-11,15-16,19-21,23H,2,8,12-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,15-10+,16-11+
InChIKey
BZKRUVANVNUJOK-HBVUTLMMSA-N
Compound name
6-[3-[(1E,3E,5Z,7E,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

360.23007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.237346 190.1
[M+Na]+ 383.219288 194.5
[M-H]- 359.222794 190.7
[M+NH4]+ 378.263893 196.0
[M+K]+ 399.193228 187.1
[M+H-H2O]+ 343.227330 182.8
[M+HCOO]- 405.228271 205.4
[M+CH3COO]- 419.243921 213.1
[M+Na-2H]- 381.204736 187.1
[M]+ 360.22952142 195.9
[M]- 360.23061858 195.9
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.