CID 89702519

1448297-52-6

Structural Information

Molecular Formula
C22H30N4O3S
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O
InChI
InChI=1S/C22H30N4O3S/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28)/t16-,17+,19-/m1/s1
InChIKey
ZLOXMSNKPDWMEF-ZIFCJYIRSA-N
Compound name
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

801
Patents

430.20386 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.21114 203.2
[M+Na]+ 453.19308 208.6
[M+NH4]+ 448.23768 207.1
[M+K]+ 469.16702 207.9
[M-H]- 429.19658 204.9
[M+Na-2H]- 451.17853 205.6
[M]+ 430.20331 204.3
[M]- 430.20441 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe