CID 5282606

Phthioic acid

Structural Information

Molecular Formula
C26H52O2
SMILES
CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(=O)O
InChI
InChI=1S/C26H52O2/c1-5-6-17-23(2)19-15-12-16-20-24(3)18-13-10-8-7-9-11-14-21-25(4)22-26(27)28/h23-25H,5-22H2,1-4H3,(H,27,28)
InChIKey
GDZJBTPONREEGO-UHFFFAOYSA-N
Compound name
3,13,19-trimethyltricosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

29
Patents

396.39673 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.40401 216.7
[M+Na]+ 419.38595 214.6
[M-H]- 395.38945 212.0
[M+NH4]+ 414.43055 216.5
[M+K]+ 435.35989 210.5
[M+H-H2O]+ 379.39399 209.1
[M+HCOO]- 441.39493 217.5
[M+CH3COO]- 455.41058 230.3
[M+Na-2H]- 417.37140 207.5
[M]+ 396.39618 223.2
[M]- 396.39728 223.2
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

No patent data available for this compound.