CID 5272542

(2s)-n-[4-(2-aminothiazol-4-yl)phenyl]-1-(cyclohexylmethyl)-5-oxo-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C21H26N4O2S
SMILES
C1CCC(CC1)CN2[C@@H](CCC2=O)C(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C21H26N4O2S/c22-21-24-17(13-28-21)15-6-8-16(9-7-15)23-20(27)18-10-11-19(26)25(18)12-14-4-2-1-3-5-14/h6-9,13-14,18H,1-5,10-12H2,(H2,22,24)(H,23,27)/t18-/m0/s1
InChIKey
AMSZEAVSUOIPSC-SFHVURJKSA-N
Compound name
(2S)-N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-1-(cyclohexylmethyl)-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.17764 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18492 193.7
[M+Na]+ 421.16686 197.2
[M-H]- 397.17036 203.0
[M+NH4]+ 416.21146 204.9
[M+K]+ 437.14080 191.6
[M+H-H2O]+ 381.17490 184.6
[M+HCOO]- 443.17584 206.9
[M+CH3COO]- 457.19149 201.6
[M+Na-2H]- 419.15231 187.4
[M]+ 398.17709 188.8
[M]- 398.17819 188.8
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.