CID 538433

10,12-pentacosadiynoic acid

Structural Information

Molecular Formula
C25H42O2
SMILES
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27)
InChIKey
ZPUDRBWHCWYMQS-UHFFFAOYSA-N
Compound name
pentacosa-10,12-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

59
References

1168
Patents

374.31848 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.325756 185.9
[M+Na]+ 397.307698 191.2
[M-H]- 373.311204 184.3
[M+NH4]+ 392.352303 193.9
[M+K]+ 413.281638 185.3
[M+H-H2O]+ 357.315740 171.3
[M+HCOO]- 419.316681 191.5
[M+CH3COO]- 433.332331 232.9
[M+Na-2H]- 395.293146 182.3
[M]+ 374.31793142 182.2
[M]- 374.31902858 182.2
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