CID 15047966

23-methyl-pentacosanoic acid

Structural Information

Molecular Formula
C26H52O2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C26H52O2/c1-3-25(2)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26(27)28/h25H,3-24H2,1-2H3,(H,27,28)
InChIKey
KETXIYUCVSWJBJ-UHFFFAOYSA-N
Compound name
23-methylpentacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

396.39673 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.40401 215.5
[M+Na]+ 419.38595 213.8
[M-H]- 395.38945 210.6
[M+NH4]+ 414.43055 214.8
[M+K]+ 435.35989 208.7
[M+H-H2O]+ 379.39399 207.5
[M+HCOO]- 441.39493 223.7
[M+CH3COO]- 455.41058 228.8
[M+Na-2H]- 417.37140 208.9
[M]+ 396.39618 223.3
[M]- 396.39728 223.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe