CID 15953909

Kni-272-metabolite

Structural Information

Molecular Formula
C33H41N5O7S2
SMILES
CC(C)(C)NC(=O)C1CS(=O)CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O
InChI
InChI=1S/C33H41N5O7S2/c1-33(2,3)37-31(42)26-19-47(44)20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-46-4)35-28(39)17-45-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26?,29-,47?/m0/s1
InChIKey
OEGZKIYMDDILKP-QFWICYDGSA-N
Compound name
N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1-oxo-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.24475 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.25203 249.1
[M+Na]+ 706.23397 243.9
[M-H]- 682.23747 252.1
[M+NH4]+ 701.27857 245.8
[M+K]+ 722.20791 241.9
[M+H-H2O]+ 666.24201 241.1
[M+HCOO]- 728.24295 248.7
[M+CH3COO]- 742.25860 274.6
[M+Na-2H]- 704.21942 247.4
[M]+ 683.24420 252.2
[M]- 683.24530 252.2
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

No patent data available for this compound.