CID 1712164

(trans,trans)-4'-pentyl-[1,1'-bicyclohexyl]-4-carboxylic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h14-17H,2-13H2,1H3,(H,19,20)
InChIKey
VRPANQODGRNWRV-UHFFFAOYSA-N
Compound name
4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

259
Patents

280.24023 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 173.0
[M+Na]+ 303.22945 173.0
[M-H]- 279.23295 175.6
[M+NH4]+ 298.27405 187.6
[M+K]+ 319.20339 169.5
[M+H-H2O]+ 263.23749 165.6
[M+HCOO]- 325.23843 185.3
[M+CH3COO]- 339.25408 200.1
[M+Na-2H]- 301.21490 169.7
[M]+ 280.23968 165.2
[M]- 280.24078 165.2
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

patents stripe