CID 172291

Nicotinoyl cyclandelate

Structural Information

Molecular Formula
C23H27NO4
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)OC(=O)C3=CN=CC=C3
InChI
InChI=1S/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3
InChIKey
JVISQUVIQOJOOQ-UHFFFAOYSA-N
Compound name
[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.194 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20128 193.1
[M+Na]+ 404.18322 196.1
[M-H]- 380.18672 200.1
[M+NH4]+ 399.22782 204.2
[M+K]+ 420.15716 193.4
[M+H-H2O]+ 364.19126 182.9
[M+HCOO]- 426.19220 208.2
[M+CH3COO]- 440.20785 218.2
[M+Na-2H]- 402.16867 192.2
[M]+ 381.19345 192.1
[M]- 381.19455 192.1
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.