CID 122422951

1948273-02-6

Structural Information

Molecular Formula
C23H32N4O3S
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O
InChI
InChI=1S/C23H32N4O3S/c1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5/h6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29)/t13-,17+,18-,20+/m0/s1
InChIKey
JOSFQWNOUSNZBP-UUZHKXTQSA-N
Compound name
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

405
Patents

444.2195 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22678 208.8
[M+Na]+ 467.20872 211.3
[M-H]- 443.21222 214.7
[M+NH4]+ 462.25332 218.0
[M+K]+ 483.18266 208.0
[M+H-H2O]+ 427.21676 201.5
[M+HCOO]- 489.21770 218.2
[M+CH3COO]- 503.23335 232.7
[M+Na-2H]- 465.19417 200.7
[M]+ 444.21895 208.3
[M]- 444.22005 208.3
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.