CID 23391113

1-ethoxy-4-((4-(4-heptylcyclohexyl)phenyl)ethynyl)benzene

Structural Information

Molecular Formula
C29H38O
SMILES
CCCCCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCC
InChI
InChI=1S/C29H38O/c1-3-5-6-7-8-9-24-12-18-27(19-13-24)28-20-14-25(15-21-28)10-11-26-16-22-29(23-17-26)30-4-2/h14-17,20-24,27H,3-9,12-13,18-19H2,1-2H3
InChIKey
NFRVEEKMTHOJQH-UHFFFAOYSA-N
Compound name
1-ethoxy-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.29227 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.29955 204.1
[M+Na]+ 425.28149 209.5
[M-H]- 401.28499 208.6
[M+NH4]+ 420.32609 213.3
[M+K]+ 441.25543 198.7
[M+H-H2O]+ 385.28953 188.3
[M+HCOO]- 447.29047 215.4
[M+CH3COO]- 461.30612 229.3
[M+Na-2H]- 423.26694 200.6
[M]+ 402.29172 197.4
[M]- 402.29282 197.4
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