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

30
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

literature stripe

Patent stripe

patents stripe