CID 10453818

Chembl49895

Structural Information

Molecular Formula
C22H33N3O4
SMILES
CC(C)(C)C1CCC(CC1)C(=O)NC2=CC=C(C=C2)OC(=O)NN3CCOCC3
InChI
InChI=1S/C22H33N3O4/c1-22(2,3)17-6-4-16(5-7-17)20(26)23-18-8-10-19(11-9-18)29-21(27)24-25-12-14-28-15-13-25/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKey
XSLDWDIQZLTRHG-UHFFFAOYSA-N
Compound name
[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl] N-morpholin-4-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.2471 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.25438 198.6
[M+Na]+ 426.23632 197.2
[M-H]- 402.23982 205.0
[M+NH4]+ 421.28092 204.9
[M+K]+ 442.21026 196.0
[M+H-H2O]+ 386.24436 188.2
[M+HCOO]- 448.24530 210.3
[M+CH3COO]- 462.26095 226.0
[M+Na-2H]- 424.22177 198.5
[M]+ 403.24655 192.1
[M]- 403.24765 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

literature stripe

Patent stripe

No patent data available for this compound.