CID 16073560

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

Structural Information

Molecular Formula
C34H45N5O6S2
SMILES
CCC1=NC(=CS1)CN2C=CN(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/C34H45N5O6S2/c1-6-31-35-26(22-46-31)20-37-16-17-39(34(37)43)32(24(4)5)33(42)36-29(18-25-10-8-7-9-11-25)30(41)21-38(19-23(2)3)47(44,45)28-14-12-27(40)13-15-28/h7-17,22-24,29-30,32,40-41H,6,18-21H2,1-5H3,(H,36,42)/t29-,30+,32-/m0/s1
InChIKey
CQDBEXOVCJXXBB-WTGSTYHVSA-N
Compound name
(2S)-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazol-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

683.2811 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.28838 254.9
[M+Na]+ 706.27032 253.9
[M-H]- 682.27382 262.6
[M+NH4]+ 701.31492 252.4
[M+K]+ 722.24426 251.0
[M+H-H2O]+ 666.27836 246.8
[M+HCOO]- 728.27930 258.5
[M+CH3COO]- 742.29495 272.8
[M+Na-2H]- 704.25577 248.6
[M]+ 683.28055 262.9
[M]- 683.28165 262.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.