CID 5495884

(2s)-n-[(3r)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamothioylamino)propanamide

Structural Information

Molecular Formula
C22H28N4OS2
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)SC)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C22H28N4OS2/c1-16(23-22(28)25-18-6-4-3-5-7-18)21(27)24-19-12-13-26(15-19)14-17-8-10-20(29-2)11-9-17/h3-11,16,19H,12-15H2,1-2H3,(H,24,27)(H2,23,25,28)/t16-,19+/m0/s1
InChIKey
OWQXFKVRWHRYSL-QFBILLFUSA-N
Compound name
(2S)-N-[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamothioylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.17044 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17772 199.0
[M+Na]+ 451.15966 201.0
[M-H]- 427.16316 205.6
[M+NH4]+ 446.20426 208.7
[M+K]+ 467.13360 194.0
[M+H-H2O]+ 411.16770 190.1
[M+HCOO]- 473.16864 208.8
[M+CH3COO]- 487.18429 230.6
[M+Na-2H]- 449.14511 195.9
[M]+ 428.16989 197.2
[M]- 428.17099 197.2
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.