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]+ 409.40401 208.2
[M+Na]+ 431.38595 209.4
[M-H]- 407.38945 208.1
[M+NH4]+ 426.43055 214.3
[M+K]+ 447.35989 202.5
[M+H-H2O]+ 391.39399 199.7
[M+HCOO]- 453.39493 224.0
[M+CH3COO]- 467.41058 231.6
[M+Na-2H]- 429.37140 203.3
[M]+ 408.39618 218.4
[M]- 408.39728 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.