CID 489938

21-(2-furyl)henicosa-5,7-diynoic acid

Structural Information

Molecular Formula
C25H36O3
SMILES
C1=COC(=C1)CCCCCCCCCCCCCC#CC#CCCCC(=O)O
InChI
InChI=1S/C25H36O3/c26-25(27)22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20-24-21-19-23-28-24/h19,21,23H,1-7,9,11,13,15-18,20,22H2,(H,26,27)
InChIKey
TUQJMXYGPHWZQQ-UHFFFAOYSA-N
Compound name
21-(furan-2-yl)henicosa-5,7-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.26645 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.27373 190.0
[M+Na]+ 407.25567 196.6
[M-H]- 383.25917 189.7
[M+NH4]+ 402.30027 197.5
[M+K]+ 423.22961 189.7
[M+H-H2O]+ 367.26371 174.1
[M+HCOO]- 429.26465 196.1
[M+CH3COO]- 443.28030 231.1
[M+Na-2H]- 405.24112 186.5
[M]+ 384.26590 185.8
[M]- 384.26700 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.