CID 16077027

Acetamide, n-[(1s,2r)-3-[[[4-(2-methylamino-5-bromo-4-thiazolyl)phenyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-(2,6-dimethyl-phenoxy)-

Structural Information

Molecular Formula
C34H41BrN4O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)C4=C(SC(=N4)NC)Br)O
InChI
InChI=1S/C34H41BrN4O5S2/c1-22(2)19-39(46(42,43)27-16-14-26(15-17-27)31-33(35)45-34(36-5)38-31)20-29(40)28(18-25-12-7-6-8-13-25)37-30(41)21-44-32-23(3)10-9-11-24(32)4/h6-17,22,28-29,40H,18-21H2,1-5H3,(H,36,38)(H,37,41)/t28-,29+/m0/s1
InChIKey
ADUJDEPWIFLKHP-URLMMPGGSA-N
Compound name
N-[(2S,3R)-4-[[4-[5-bromo-2-(methylamino)-1,3-thiazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.17017 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.17745 243.7
[M+Na]+ 751.15939 245.4
[M-H]- 727.16289 254.6
[M+NH4]+ 746.20399 244.8
[M+K]+ 767.13333 233.8
[M+H-H2O]+ 711.16743 239.4
[M+HCOO]- 773.16837 249.2
[M+CH3COO]- 787.18402 277.2
[M+Na-2H]- 749.14484 242.4
[M]+ 728.16962 267.1
[M]- 728.17072 267.1
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.