CID 57388420

13,14-methylene-docosanoic acid

Structural Information

Molecular Formula
C23H44O2
SMILES
CCCCCCCCC1CC1CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C23H44O2/c1-2-3-4-5-11-14-17-21-20-22(21)18-15-12-9-7-6-8-10-13-16-19-23(24)25/h21-22H,2-20H2,1H3,(H,24,25)
InChIKey
KTAYKDBBVGXYBG-UHFFFAOYSA-N
Compound name
12-(2-octylcyclopropyl)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.33414 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.341416 192.3
[M+Na]+ 375.323358 195.1
[M-H]- 351.326864 193.0
[M+NH4]+ 370.367963 200.6
[M+K]+ 391.297298 189.1
[M+H-H2O]+ 335.331400 184.5
[M+HCOO]- 397.332341 209.4
[M+CH3COO]- 411.347991 220.4
[M+Na-2H]- 373.308806 189.3
[M]+ 352.33359142 201.1
[M]- 352.33468858 201.1
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.