CID 550127

4-propylcyclohexyl [trans[trans(trans)]]-4'-propyl[1,1'-bicyclohexyl]-4-carboxylate

Structural Information

Molecular Formula
C25H44O2
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3CCC(CC3)CCC
InChI
InChI=1S/C25H44O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h19-24H,3-18H2,1-2H3
InChIKey
ITVBZSWXRMMPFS-UHFFFAOYSA-N
Compound name
(4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

376.33414 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.34142 200.9
[M+Na]+ 399.32336 197.4
[M-H]- 375.32686 206.3
[M+NH4]+ 394.36796 211.7
[M+K]+ 415.29730 193.2
[M+H-H2O]+ 359.33140 191.2
[M+HCOO]- 421.33234 209.2
[M+CH3COO]- 435.34799 221.0
[M+Na-2H]- 397.30881 193.0
[M]+ 376.33359 190.6
[M]- 376.33469 190.6
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