CID 3090070

[trans(trans)]-4,4'-bis(4-pentylcyclohexyl)biphenyl

Structural Information

Molecular Formula
C34H50
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4CCC(CC4)CCCCC
InChI
InChI=1S/C34H50/c1-3-5-7-9-27-11-15-29(16-12-27)31-19-23-33(24-20-31)34-25-21-32(22-26-34)30-17-13-28(14-18-30)10-8-6-4-2/h19-30H,3-18H2,1-2H3
InChIKey
NBOMAZVNDYECTP-UHFFFAOYSA-N
Compound name
1-(4-pentylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

182
Patents

458.39127 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.39855 224.0
[M+Na]+ 481.38049 221.6
[M-H]- 457.38399 232.2
[M+NH4]+ 476.42509 231.2
[M+K]+ 497.35443 213.1
[M+H-H2O]+ 441.38853 211.2
[M+HCOO]- 503.38947 235.0
[M+CH3COO]- 517.40512 239.5
[M+Na-2H]- 479.36594 216.5
[M]+ 458.39072 216.7
[M]- 458.39182 216.7
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