CID 2758733

5,7-eicosadiynoic acid

Structural Information

Molecular Formula
C20H32O2
SMILES
CCCCCCCCCCCCC#CC#CCCCC(=O)O
InChI
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-12,17-19H2,1H3,(H,21,22)
InChIKey
HFELYOMSJFEHGV-UHFFFAOYSA-N
Compound name
icosa-5,7-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

304.24023 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 173.3
[M+Na]+ 327.22945 179.9
[M-H]- 303.23295 172.3
[M+NH4]+ 322.27405 183.1
[M+K]+ 343.20339 174.9
[M+H-H2O]+ 287.23749 159.3
[M+HCOO]- 349.23843 179.9
[M+CH3COO]- 363.25408 223.5
[M+Na-2H]- 325.21490 171.2
[M]+ 304.23968 168.3
[M]- 304.24078 168.3
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

patents stripe