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]+ 353.34142 192.3
[M+Na]+ 375.32336 195.1
[M-H]- 351.32686 193.0
[M+NH4]+ 370.36796 200.6
[M+K]+ 391.29730 189.1
[M+H-H2O]+ 335.33140 184.5
[M+HCOO]- 397.33234 209.4
[M+CH3COO]- 411.34799 220.4
[M+Na-2H]- 373.30881 189.3
[M]+ 352.33359 201.1
[M]- 352.33469 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.