CID 14847994

5pmeochpa

Structural Information

Molecular Formula
C26H32O
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C3CCC(CC3)OC
InChI
InChI=1S/C26H32O/c1-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(27-2)20-18-25/h7-10,13-16,25-26H,3-6,17-20H2,1-2H3
InChIKey
IWRVZSSNHFXDQH-UHFFFAOYSA-N
Compound name
1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.24533 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.25261 192.7
[M+Na]+ 383.23455 199.4
[M-H]- 359.23805 197.8
[M+NH4]+ 378.27915 203.5
[M+K]+ 399.20849 189.2
[M+H-H2O]+ 343.24259 177.5
[M+HCOO]- 405.24353 205.0
[M+CH3COO]- 419.25918 221.5
[M+Na-2H]- 381.22000 190.7
[M]+ 360.24478 185.2
[M]- 360.24588 185.2
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