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

149
Patents

324.30283 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.310106 192.0
[M+Na]+ 347.292048 192.8
[M-H]- 323.295554 188.2
[M+NH4]+ 342.336653 205.5
[M+K]+ 363.265988 188.3
[M+H-H2O]+ 307.300090 185.1
[M+HCOO]- 369.301031 208.2
[M+CH3COO]- 383.316681 212.7
[M+Na-2H]- 345.277496 188.0
[M]+ 324.30228142 197.2
[M]- 324.30337858 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