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]+ 414.238726 200.8
[M+Na]+ 436.220668 201.7
[M-H]- 412.224174 205.5
[M+NH4]+ 431.265273 208.3
[M+K]+ 452.194608 198.6
[M+H-H2O]+ 396.228710 190.6
[M+HCOO]- 458.229651 214.0
[M+CH3COO]- 472.245301 226.2
[M+Na-2H]- 434.206116 194.9
[M]+ 413.23090142 198.3
[M]- 413.23199858 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.