CID 16073557

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-isobutyl-amino]propyl]-2-[3-[(2-ethylthiazol-4-yl)methyl]-2,4-dioxo-hexahydropyrimidin-1-yl]-3-methyl-butanamide

Structural Information

Molecular Formula
C35H47N5O7S2
SMILES
CCC1=NC(=CS1)CN2C(=O)CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C35H47N5O7S2/c1-6-31-36-26(22-48-31)20-40-32(43)16-17-39(35(40)45)33(24(4)5)34(44)37-29(18-25-10-8-7-9-11-25)30(42)21-38(19-23(2)3)49(46,47)28-14-12-27(41)13-15-28/h7-15,22-24,29-30,33,41-42H,6,16-21H2,1-5H3,(H,37,44)/t29-,30+,33-/m0/s1
InChIKey
PKDWKAZDOURBFD-VATRQPNGSA-N
Compound name
(2S)-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.2917 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.29898 255.0
[M+Na]+ 736.28092 250.2
[M-H]- 712.28442 259.6
[M+NH4]+ 731.32552 248.5
[M+K]+ 752.25486 247.6
[M+H-H2O]+ 696.28896 246.2
[M+HCOO]- 758.28990 252.1
[M+CH3COO]- 772.30555 280.8
[M+Na-2H]- 734.26637 248.6
[M]+ 713.29115 258.2
[M]- 713.29225 258.2
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.