CID 107095

68083-48-7

Structural Information

Molecular Formula
C20H36N4O4
SMILES
CCC(=NOC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)ON=C(C)CC)C)C
InChI
InChI=1S/C20H36N4O4/c1-8-14(3)23-27-17(25)21-13-20(7)11-16(10-19(5,6)12-20)22-18(26)28-24-15(4)9-2/h16H,8-13H2,1-7H3,(H,21,25)(H,22,26)
InChIKey
KYPAKYGHFWEDLY-UHFFFAOYSA-N
Compound name
(butan-2-ylideneamino) N-[3-[[(butan-2-ylideneamino)oxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

396.27365 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.28093 194.5
[M+Na]+ 419.26287 195.6
[M-H]- 395.26637 198.9
[M+NH4]+ 414.30747 209.7
[M+K]+ 435.23681 196.8
[M+H-H2O]+ 379.27091 188.4
[M+HCOO]- 441.27185 215.6
[M+CH3COO]- 455.28750 236.8
[M+Na-2H]- 417.24832 193.9
[M]+ 396.27310 196.4
[M]- 396.27420 196.4
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