CID 23427118

2-(5-((3z,13z)-eicosa-3,13-dien-1-yl)furan-2-yl)-ethanoic acid

Structural Information

Molecular Formula
C26H42O3
SMILES
CCCCCC/C=C\CCCCCCCC/C=C\CCC1=CC=C(O1)CC(=O)O
InChI
InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25(29-24)23-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23H2,1H3,(H,27,28)/b8-7-,18-17-
InChIKey
WRGYPEJIHKRYHB-GROAESOISA-N
Compound name
2-[5-[(3Z,13Z)-icosa-3,13-dienyl]furan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3134 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.32068 211.5
[M+Na]+ 425.30262 212.6
[M-H]- 401.30612 211.4
[M+NH4]+ 420.34722 222.2
[M+K]+ 441.27656 206.8
[M+H-H2O]+ 385.31066 203.4
[M+HCOO]- 447.31160 228.8
[M+CH3COO]- 461.32725 223.8
[M+Na-2H]- 423.28807 206.8
[M]+ 402.31285 218.7
[M]- 402.31395 218.7
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.