CID 3074350

156724-48-0

Structural Information

Molecular Formula
C23H31N3O4
SMILES
CCC(=O)N(C1CCN(CC1C(=O)OC)CC(C2=C(C=CN2)C)O)C3=CC=CC=C3
InChI
InChI=1S/C23H31N3O4/c1-4-21(28)26(17-8-6-5-7-9-17)19-11-13-25(14-18(19)23(29)30-3)15-20(27)22-16(2)10-12-24-22/h5-10,12,18-20,24,27H,4,11,13-15H2,1-3H3
InChIKey
PSIIAXVYWZDJTG-UHFFFAOYSA-N
Compound name
methyl 1-[2-hydroxy-2-(3-methyl-1H-pyrrol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.23145 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23873 200.8
[M+Na]+ 436.22067 201.7
[M-H]- 412.22417 205.5
[M+NH4]+ 431.26527 208.3
[M+K]+ 452.19461 198.6
[M+H-H2O]+ 396.22871 190.6
[M+HCOO]- 458.22965 214.0
[M+CH3COO]- 472.24530 226.2
[M+Na-2H]- 434.20612 194.9
[M]+ 413.23090 198.3
[M]- 413.23200 198.3
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.