CID 14549103

3bchcaa5odcp

Structural Information

Molecular Formula
C29H40N2O3
SMILES
CCCCCOC1=C(C(=C(C=C1)OC(=O)C2CCC(CC2)C3CCC(CC3)CCC)C#N)C#N
InChI
InChI=1S/C29H40N2O3/c1-3-5-6-18-33-27-16-17-28(26(20-31)25(27)19-30)34-29(32)24-14-12-23(13-15-24)22-10-8-21(7-4-2)9-11-22/h16-17,21-24H,3-15,18H2,1-2H3
InChIKey
YTCFHGCNMAQSCO-UHFFFAOYSA-N
Compound name
(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.3039 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.31118 204.7
[M+Na]+ 487.29312 210.8
[M-H]- 463.29662 209.3
[M+NH4]+ 482.33772 210.1
[M+K]+ 503.26706 201.9
[M+H-H2O]+ 447.30116 187.7
[M+HCOO]- 509.30210 209.9
[M+CH3COO]- 523.31775 250.6
[M+Na-2H]- 485.27857 198.7
[M]+ 464.30335 195.0
[M]- 464.30445 195.0
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

No patent data available for this compound.