CID 5312334

2,4-dimethyl-2-pentacosenoic acid

Structural Information

Molecular Formula

C₂₇H₅₂O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(C)/C=C(\C)/C(=O)O

InChI

InChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)24-26(3)27(28)29/h24-25H,4-23H2,1-3H3,(H,28,29)/b26-24+

InChIKey

BXPRTTBUCAXWGA-SHHOIMCASA-N

Compound name

(E)-2,4-dimethylpentacos-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 408.39673 Da
Monoisotopic Mass: 12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.404006	219.0
[M+Na]+	431.385948	217.1
[M-H]-	407.389454	214.1
[M+NH4]+	426.430553	217.2
[M+K]+	447.359888	211.6
[M+H-H2O]+	391.393990	211.2
[M+HCOO]-	453.394931	222.3
[M+CH3COO]-	467.410581	231.0
[M+Na-2H]-	429.371396	210.7
[M]+	408.39618142	225.8
[M]-	408.39727858	225.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe