CID 23498410

W-cycloheptyltridecanoic acid

Structural Information

Molecular Formula
C20H38O2
SMILES
C1CCCC(CC1)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C20H38O2/c21-20(22)18-14-8-6-4-2-1-3-5-7-11-15-19-16-12-9-10-13-17-19/h19H,1-18H2,(H,21,22)
InChIKey
AROTXGMGHUCMKW-UHFFFAOYSA-N
Compound name
13-cycloheptyltridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

310.28717 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 177.5
[M+Na]+ 333.27639 175.0
[M-H]- 309.27989 177.7
[M+NH4]+ 328.32099 189.9
[M+K]+ 349.25033 175.6
[M+H-H2O]+ 293.28443 170.9
[M+HCOO]- 355.28537 191.6
[M+CH3COO]- 369.30102 207.2
[M+Na-2H]- 331.26184 175.2
[M]+ 310.28662 173.6
[M]- 310.28772 173.6
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