CID 210623

21444-39-3

Structural Information

Molecular Formula
C22H31N3O3
SMILES
CCN(CC)CCOC(=O)C(C)(C1=NN(C2=C1CCCC2)C3=CC=CC=C3)O
InChI
InChI=1S/C22H31N3O3/c1-4-24(5-2)15-16-28-21(26)22(3,27)20-18-13-9-10-14-19(18)25(23-20)17-11-7-6-8-12-17/h6-8,11-12,27H,4-5,9-10,13-16H2,1-3H3
InChIKey
HDFVKMLCTJYZAB-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-hydroxy-2-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.23654 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.24382 194.3
[M+Na]+ 408.22576 203.2
[M+NH4]+ 403.27036 199.8
[M+K]+ 424.19970 199.8
[M-H]- 384.22926 195.9
[M+Na-2H]- 406.21121 198.1
[M]+ 385.23599 195.7
[M]- 385.23709 195.7
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.