CID 508847

5-fluoro-n-[2-oxo-2-[[(3r)-1-(p-tolylmethyl)pyrrolidin-3-yl]amino]ethyl]benzothiophene-2-carboxamide

Structural Information

Molecular Formula
C23H24FN3O2S
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC4=C(S3)C=CC(=C4)F
InChI
InChI=1S/C23H24FN3O2S/c1-15-2-4-16(5-3-15)13-27-9-8-19(14-27)26-22(28)12-25-23(29)21-11-17-10-18(24)6-7-20(17)30-21/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,25,29)(H,26,28)/t19-/m1/s1
InChIKey
PZVPWLBJLOCHEJ-LJQANCHMSA-N
Compound name
5-fluoro-N-[2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.15732 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16460 200.2
[M+Na]+ 448.14654 206.5
[M-H]- 424.15004 208.8
[M+NH4]+ 443.19114 213.5
[M+K]+ 464.12048 200.3
[M+H-H2O]+ 408.15458 191.5
[M+HCOO]- 470.15552 216.6
[M+CH3COO]- 484.17117 209.2
[M+Na-2H]- 446.13199 196.7
[M]+ 425.15677 201.8
[M]- 425.15787 201.8
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.