CID 5282675

2-methyl-2-eicosenoic acid

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCCCCCCCCCCCCC/C=C(\C)/C(=O)O
InChI
InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23/h19H,3-18H2,1-2H3,(H,22,23)/b20-19+
InChIKey
DIXAYZJEZFMZEV-FMQUCBEESA-N
Compound name
(E)-2-methylicos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

620
Patents

324.30283 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 192.0
[M+Na]+ 347.29205 192.8
[M-H]- 323.29555 188.2
[M+NH4]+ 342.33665 205.5
[M+K]+ 363.26599 188.3
[M+H-H2O]+ 307.30009 185.1
[M+HCOO]- 369.30103 208.2
[M+CH3COO]- 383.31668 212.7
[M+Na-2H]- 345.27750 188.0
[M]+ 324.30228 197.2
[M]- 324.30338 197.2
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