CID 538457

10,12-tricosadiynoic acid

Structural Information

Molecular Formula
C23H38O2
SMILES
CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C23H38O2/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/h2-10,15-22H2,1H3,(H,24,25)
InChIKey
DIEDVCMBPCRJFQ-UHFFFAOYSA-N
Compound name
tricosa-10,12-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

865
Patents

346.28717 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.29445 180.9
[M+Na]+ 369.27639 186.7
[M-H]- 345.27989 179.6
[M+NH4]+ 364.32099 189.7
[M+K]+ 385.25033 181.2
[M+H-H2O]+ 329.28443 166.6
[M+HCOO]- 391.28537 186.9
[M+CH3COO]- 405.30102 229.1
[M+Na-2H]- 367.26184 177.9
[M]+ 346.28662 176.7
[M]- 346.28772 176.7
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