CID 472890

1-[2,2-dimethyl-5-(2-phenyltriazol-4-yl)-1,3-dioxolan-4-yl]-2-(2-ethyl-1-piperidyl)ethanol

Structural Information

Molecular Formula
C22H32N4O3
SMILES
CCC1CCCCN1CC(C2C(OC(O2)(C)C)C3=NN(N=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C22H32N4O3/c1-4-16-10-8-9-13-25(16)15-19(27)21-20(28-22(2,3)29-21)18-14-23-26(24-18)17-11-6-5-7-12-17/h5-7,11-12,14,16,19-21,27H,4,8-10,13,15H2,1-3H3
InChIKey
YVJFNVSGRUPCOQ-UHFFFAOYSA-N
Compound name
1-[2,2-dimethyl-5-(2-phenyltriazol-4-yl)-1,3-dioxolan-4-yl]-2-(2-ethylpiperidin-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.24744 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.25472 197.4
[M+Na]+ 423.23666 201.5
[M-H]- 399.24016 204.3
[M+NH4]+ 418.28126 204.4
[M+K]+ 439.21060 199.1
[M+H-H2O]+ 383.24470 186.7
[M+HCOO]- 445.24564 207.0
[M+CH3COO]- 459.26129 204.6
[M+Na-2H]- 421.22211 192.3
[M]+ 400.24689 195.5
[M]- 400.24799 195.5
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.