CID 3104703

B4chcaadcp

Structural Information

Molecular Formula
C30H40N2O4
SMILES
CCCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OC(=O)C3CCC(CC3)CCCC)C#N)C#N
InChI
InChI=1S/C30H40N2O4/c1-3-5-7-21-9-13-23(14-10-21)29(33)35-27-17-18-28(26(20-32)25(27)19-31)36-30(34)24-15-11-22(12-16-24)8-6-4-2/h17-18,21-24H,3-16H2,1-2H3
InChIKey
CFZPLWHAMDXNSN-UHFFFAOYSA-N
Compound name
[4-(4-butylcyclohexanecarbonyl)oxy-2,3-dicyanophenyl] 4-butylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

492.2988 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.30608 210.8
[M+Na]+ 515.28802 216.4
[M-H]- 491.29152 215.2
[M+NH4]+ 510.33262 215.2
[M+K]+ 531.26196 207.9
[M+H-H2O]+ 475.29606 193.8
[M+HCOO]- 537.29700 215.3
[M+CH3COO]- 551.31265 253.5
[M+Na-2H]- 513.27347 203.6
[M]+ 492.29825 201.3
[M]- 492.29935 201.3
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