CID 458025

Kni-241

Structural Information

Molecular Formula
C38H48N6O7S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=CC(=C3)NC4=CC=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C38H48N6O7S/c1-37(2,3)43-35(49)33-38(4,5)52-23-44(33)36(50)32(47)28(19-24-13-8-6-9-14-24)42-34(48)29(21-30(39)45)41-31(46)22-51-27-18-12-17-26(20-27)40-25-15-10-7-11-16-25/h6-18,20,28-29,32-33,40,47H,19,21-23H2,1-5H3,(H2,39,45)(H,41,46)(H,42,48)(H,43,49)/t28-,29-,32-,33+/m0/s1
InChIKey
WQGDGNSMEUSESA-JIYSQGDMSA-N
Compound name
(2S)-2-[[2-(3-anilinophenoxy)acetyl]amino]-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

732.3305 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.33778 257.6
[M+Na]+ 755.31972 265.2
[M-H]- 731.32322 261.8
[M+NH4]+ 750.36432 262.8
[M+K]+ 771.29366 257.2
[M+H-H2O]+ 715.32776 236.1
[M+HCOO]- 777.32870 263.7
[M+CH3COO]- 791.34435 291.9
[M+Na-2H]- 753.30517 285.7
[M]+ 732.32995 300.4
[M]- 732.33105 300.4
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.