CID 463423

Chembl167412

Structural Information

Molecular Formula
C22H31N3O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C22H31N3O6S/c1-22(2,3)24-20(30)16-12-32-13-25(16)21(31)19(29)15(11-14-7-5-4-6-8-14)23-17(26)9-10-18(27)28/h4-8,15-16,19,29H,9-13H2,1-3H3,(H,23,26)(H,24,30)(H,27,28)/t15-,16-,19-/m0/s1
InChIKey
ZMHWWIZQCAPMQI-BXWFABGCSA-N
Compound name
4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

465.19336 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.20064 210.0
[M+Na]+ 488.18258 207.8
[M-H]- 464.18608 210.8
[M+NH4]+ 483.22718 215.9
[M+K]+ 504.15652 206.2
[M+H-H2O]+ 448.19062 202.5
[M+HCOO]- 510.19156 216.6
[M+CH3COO]- 524.20721 232.0
[M+Na-2H]- 486.16803 203.8
[M]+ 465.19281 209.3
[M]- 465.19391 209.3
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

No patent data available for this compound.