CID 9543600

10,13,16-docosatriynoic acid

Structural Information

Molecular Formula
C22H32O2
SMILES
CCCCCC#CCC#CCC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-5,8,11,14-21H2,1H3,(H,23,24)
InChIKey
QPBINMRNALMRNT-UHFFFAOYSA-N
Compound name
docosa-10,13,16-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.24023 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.24751 177.2
[M+Na]+ 351.22945 183.6
[M-H]- 327.23295 179.0
[M+NH4]+ 346.27405 183.2
[M+K]+ 367.20339 179.1
[M+H-H2O]+ 311.23749 165.4
[M+HCOO]- 373.23843 178.9
[M+CH3COO]- 387.25408 237.7
[M+Na-2H]- 349.21490 173.7
[M]+ 328.23968 171.3
[M]- 328.24078 171.3
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