CID 3064689

Cyclopropanecarboxamide, 2-(aminomethyl)-n,n-dihexyl-1-phenyl-, cis-, ethanedioate (1:1)

Structural Information

Molecular Formula
C23H38N2O
SMILES
CCCCCCN(CCCCCC)C(=O)[C@@]1(C[C@H]1CN)C2=CC=CC=C2
InChI
InChI=1S/C23H38N2O/c1-3-5-7-12-16-25(17-13-8-6-4-2)22(26)23(18-21(23)19-24)20-14-10-9-11-15-20/h9-11,14-15,21H,3-8,12-13,16-19,24H2,1-2H3/t21-,23-/m0/s1
InChIKey
ZUIBNTGTAHQESF-GMAHTHKFSA-N
Compound name
(1R,2R)-2-(aminomethyl)-N,N-dihexyl-1-phenylcyclopropane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.2984 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.30568 188.6
[M+Na]+ 381.28762 192.2
[M-H]- 357.29112 195.2
[M+NH4]+ 376.33222 198.6
[M+K]+ 397.26156 188.3
[M+H-H2O]+ 341.29566 180.8
[M+HCOO]- 403.29660 210.2
[M+CH3COO]- 417.31225 227.6
[M+Na-2H]- 379.27307 188.6
[M]+ 358.29785 194.3
[M]- 358.29895 194.3
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

No patent data available for this compound.