CID 128205

1-piperidinepropanamine, beta-methyl-n-(3-phenyl-5-isoxazolyl)-n-(phenylmethyl)-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C24H29N3O
SMILES
C1CCN(CC1)CCCN(CC2=CC=CC=C2)C3=CC(=NO3)C4=CC=CC=C4
InChI
InChI=1S/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2
InChIKey
XUXAULMFAAVOKM-UHFFFAOYSA-N
Compound name
N-benzyl-3-phenyl-N-(3-piperidin-1-ylpropyl)-1,2-oxazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

375.23105 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.238326 192.0
[M+Na]+ 398.220268 193.7
[M-H]- 374.223774 201.9
[M+NH4]+ 393.264873 200.3
[M+K]+ 414.194208 189.4
[M+H-H2O]+ 358.228310 179.3
[M+HCOO]- 420.229251 210.0
[M+CH3COO]- 434.244901 200.0
[M+Na-2H]- 396.205716 193.1
[M]+ 375.23050142 189.3
[M]- 375.23159858 189.3
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

patents stripe