CID 23391102

2op5bchpa

Structural Information

Molecular Formula
C33H44O
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OCC
InChI
InChI=1S/C33H44O/c1-3-5-6-7-26-10-16-29(17-11-26)31-20-22-32(23-21-31)30-18-12-27(13-19-30)8-9-28-14-24-33(25-15-28)34-4-2/h12-15,18-19,24-26,29,31-32H,3-7,10-11,16-17,20-23H2,1-2H3
InChIKey
AMCIGYGHULKDER-UHFFFAOYSA-N
Compound name
1-ethoxy-4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

456.3392 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.34648 218.6
[M+Na]+ 479.32842 222.0
[M-H]- 455.33192 224.4
[M+NH4]+ 474.37302 225.1
[M+K]+ 495.30236 209.4
[M+H-H2O]+ 439.33646 201.5
[M+HCOO]- 501.33740 225.8
[M+CH3COO]- 515.35305 222.2
[M+Na-2H]- 477.31387 211.7
[M]+ 456.33865 206.9
[M]- 456.33975 206.9
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