CID 5312341

2-methyl-2-hexacosenoic acid

Structural Information

Molecular Formula
C27H52O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCC/C=C(\C)/C(=O)O
InChI
InChI=1S/C27H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)27(28)29/h25H,3-24H2,1-2H3,(H,28,29)/b26-25+
InChIKey
NCBYNTHKMJPLDB-OCEACIFDSA-N
Compound name
(E)-2-methylhexacos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

408.39673 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.404006 218.3
[M+Na]+ 431.385948 216.5
[M-H]- 407.389454 213.3
[M+NH4]+ 426.430553 216.3
[M+K]+ 447.359888 210.6
[M+H-H2O]+ 391.393990 210.3
[M+HCOO]- 453.394931 225.3
[M+CH3COO]- 467.410581 230.3
[M+Na-2H]- 429.371396 211.2
[M]+ 408.39618142 225.7
[M]- 408.39727858 225.7
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