CID 508840

2-ethylsulfanyl-n-[2-oxo-2-[[(3r)-1-(p-tolylmethyl)pyrrolidin-3-yl]amino]ethyl]pyridine-3-carboxamide

Structural Information

Molecular Formula
C22H28N4O2S
SMILES
CCSC1=C(C=CC=N1)C(=O)NCC(=O)N[C@@H]2CCN(C2)CC3=CC=C(C=C3)C
InChI
InChI=1S/C22H28N4O2S/c1-3-29-22-19(5-4-11-23-22)21(28)24-13-20(27)25-18-10-12-26(15-18)14-17-8-6-16(2)7-9-17/h4-9,11,18H,3,10,12-15H2,1-2H3,(H,24,28)(H,25,27)/t18-/m1/s1
InChIKey
IBKGRLNRSLYSJW-GOSISDBHSA-N
Compound name
2-ethylsulfanyl-N-[2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1933 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20058 199.6
[M+Na]+ 435.18252 203.1
[M-H]- 411.18602 206.0
[M+NH4]+ 430.22712 208.8
[M+K]+ 451.15646 197.3
[M+H-H2O]+ 395.19056 189.5
[M+HCOO]- 457.19150 213.9
[M+CH3COO]- 471.20715 227.5
[M+Na-2H]- 433.16797 196.4
[M]+ 412.19275 200.2
[M]- 412.19385 200.2
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.