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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.40401 219.0
[M+Na]+ 431.38595 217.1
[M-H]- 407.38945 214.1
[M+NH4]+ 426.43055 217.2
[M+K]+ 447.35989 211.6
[M+H-H2O]+ 391.39399 211.2
[M+HCOO]- 453.39493 222.3
[M+CH3COO]- 467.41058 231.0
[M+Na-2H]- 429.37140 210.7
[M]+ 408.39618 225.8
[M]- 408.39728 225.8
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