CID 232555

Behenolic acid

Structural Information

Molecular Formula
C22H40O2
SMILES
CCCCCCCCC#CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-8,11-21H2,1H3,(H,23,24)
InChIKey
VUXNZDYAHSFXBM-UHFFFAOYSA-N
Compound name
docos-13-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

624
Patents

336.30283 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.31011 184.2
[M+Na]+ 359.29205 187.8
[M-H]- 335.29555 180.4
[M+NH4]+ 354.33665 196.1
[M+K]+ 375.26599 182.4
[M+H-H2O]+ 319.30009 171.7
[M+HCOO]- 381.30103 196.4
[M+CH3COO]- 395.31668 218.1
[M+Na-2H]- 357.27750 181.7
[M]+ 336.30228 184.7
[M]- 336.30338 184.7
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