CID 463430

Kni-418

Structural Information

Molecular Formula
C25H37N3O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CC(C)(C)CC(=O)O)O
InChI
InChI=1S/C25H37N3O6S/c1-24(2,3)27-22(33)18-14-35-15-28(18)23(34)21(32)17(11-16-9-7-6-8-10-16)26-19(29)12-25(4,5)13-20(30)31/h6-10,17-18,21,32H,11-15H2,1-5H3,(H,26,29)(H,27,33)(H,30,31)/t17-,18-,21-/m0/s1
InChIKey
DABASQMYTRSPNW-WFXMLNOXSA-N
Compound name
5-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.2403 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.24758 219.9
[M+Na]+ 530.22952 216.6
[M-H]- 506.23302 220.4
[M+NH4]+ 525.27412 224.3
[M+K]+ 546.20346 215.5
[M+H-H2O]+ 490.23756 212.9
[M+HCOO]- 552.23850 224.2
[M+CH3COO]- 566.25415 240.9
[M+Na-2H]- 528.21497 214.4
[M]+ 507.23975 219.8
[M]- 507.24085 219.8
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.