CID 137323803

9,10-epoxy-11,13-docosadiynoic acid

Structural Information

Molecular Formula
C22H34O3
SMILES
CCCCCCCCC#CC#CC1C(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-11-14-17-20-21(25-20)18-15-12-10-13-16-19-22(23)24/h20-21H,2-8,10,12-13,15-16,18-19H2,1H3,(H,23,24)
InChIKey
RRAFKGMABGTGAF-UHFFFAOYSA-N
Compound name
8-(3-dodeca-1,3-diynyloxiran-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2508 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 168.2
[M+Na]+ 369.24002 182.8
[M-H]- 345.24352 172.8
[M+NH4]+ 364.28462 176.1
[M+K]+ 385.21396 173.6
[M+H-H2O]+ 329.24806 157.6
[M+HCOO]- 391.24900 177.3
[M+CH3COO]- 405.26465 229.4
[M+Na-2H]- 367.22547 169.6
[M]+ 346.25025 169.1
[M]- 346.25135 169.1
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.