CID 3076228

Brn 4238224

Structural Information

Molecular Formula
C22H35N3O2
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)O[C@@H]2CCCC[C@H]2CN3CCN(CC3)C)C
InChI
InChI=1S/C22H35N3O2/c1-16-13-17(2)21(18(3)14-16)23-22(26)27-20-8-6-5-7-19(20)15-25-11-9-24(4)10-12-25/h13-14,19-20H,5-12,15H2,1-4H3,(H,23,26)/t19-,20+/m0/s1
InChIKey
DOZZUJABKKZXTH-VQTJNVASSA-N
Compound name
[(1R,2S)-2-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] N-(2,4,6-trimethylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.27292 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.280196 197.0
[M+Na]+ 396.262138 198.9
[M-H]- 372.265644 202.1
[M+NH4]+ 391.306743 205.8
[M+K]+ 412.236078 194.5
[M+H-H2O]+ 356.270180 185.8
[M+HCOO]- 418.271121 209.1
[M+CH3COO]- 432.286771 223.2
[M+Na-2H]- 394.247586 192.9
[M]+ 373.27237142 191.2
[M]- 373.27346858 191.2
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.