CID 52921866

19-cyclopropyl-hexacosanoic acid

Structural Information

Molecular Formula
C27H52O2
SMILES
CCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C27H52O2/c1-2-3-4-18-21-25-24-26(25)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-27(28)29/h25-26H,2-24H2,1H3,(H,28,29)
InChIKey
STWTWRGWTAJRQS-UHFFFAOYSA-N
Compound name
18-(2-hexylcyclopropyl)octadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.39673 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.404006 208.2
[M+Na]+ 431.385948 209.4
[M-H]- 407.389454 208.1
[M+NH4]+ 426.430553 214.3
[M+K]+ 447.359888 202.5
[M+H-H2O]+ 391.393990 199.7
[M+HCOO]- 453.394931 224.0
[M+CH3COO]- 467.410581 231.6
[M+Na-2H]- 429.371396 203.3
[M]+ 408.39618142 218.4
[M]- 408.39727858 218.4
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

No patent data available for this compound.