CID 171118160

6-chloro-20-methyl-4-docosenoic acid

Structural Information

Molecular Formula
C23H43ClO2
SMILES
CCC(C)CCCCCCCCCCCCCC(C=CCCC(=O)O)Cl
InChI
InChI=1S/C23H43ClO2/c1-3-21(2)17-13-11-9-7-5-4-6-8-10-12-14-18-22(24)19-15-16-20-23(25)26/h15,19,21-22H,3-14,16-18,20H2,1-2H3,(H,25,26)
InChIKey
KZNKVVGQYWTOKI-UHFFFAOYSA-N
Compound name
6-chloro-20-methyldocos-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.29517 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.30245 206.2
[M+Na]+ 409.28439 206.9
[M-H]- 385.28789 202.2
[M+NH4]+ 404.32899 218.2
[M+K]+ 425.25833 200.1
[M+H-H2O]+ 369.29243 200.1
[M+HCOO]- 431.29337 216.5
[M+CH3COO]- 445.30902 222.8
[M+Na-2H]- 407.26984 199.7
[M]+ 386.29462 213.5
[M]- 386.29572 213.5
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

No patent data available for this compound.