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]+ 361.23735 190.1
[M+Na]+ 383.21929 194.5
[M-H]- 359.22279 190.7
[M+NH4]+ 378.26389 196.0
[M+K]+ 399.19323 187.1
[M+H-H2O]+ 343.22733 182.8
[M+HCOO]- 405.22827 205.4
[M+CH3COO]- 419.24392 213.1
[M+Na-2H]- 381.20474 187.1
[M]+ 360.22952 195.9
[M]- 360.23062 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.