CID 1899

8,11-eicosadiynoic acid

Structural Information

Molecular Formula
C20H32O2
SMILES
CCCCCCCCC#CCC#CCCCCCCC(=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/h2-8,11,14-19H2,1H3,(H,21,22)
InChIKey
AJBBHZDIKZCZAI-UHFFFAOYSA-N
Compound name
icosa-8,11-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

304.24023 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.247506 173.7
[M+Na]+ 327.229448 180.3
[M-H]- 303.232954 172.7
[M+NH4]+ 322.274053 183.6
[M+K]+ 343.203388 175.3
[M+H-H2O]+ 287.237490 159.7
[M+HCOO]- 349.238431 180.3
[M+CH3COO]- 363.254081 223.1
[M+Na-2H]- 325.214896 171.6
[M]+ 304.23968142 168.7
[M]- 304.24077858 168.7
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

patents stripe