CID 122422951

E3 ligase ligand 1a

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

385
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 206.3
[M+Na]+ 467.20872 211.1
[M+NH4]+ 462.25332 209.9
[M+K]+ 483.18266 211.1
[M-H]- 443.21222 207.8
[M+Na-2H]- 465.19417 208.3
[M]+ 444.21895 207.2
[M]- 444.22005 207.2
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