CID 16077028

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

Structural Information

Molecular Formula
C35H44N4O5S2
SMILES
CCNC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=C(C=CC=C4C)C)O)CC(C)C
InChI
InChI=1S/C35H44N4O5S2/c1-6-36-35-38-31(23-45-35)28-15-17-29(18-16-28)46(42,43)39(20-24(2)3)21-32(40)30(19-27-13-8-7-9-14-27)37-33(41)22-44-34-25(4)11-10-12-26(34)5/h7-18,23-24,30,32,40H,6,19-22H2,1-5H3,(H,36,38)(H,37,41)/t30-,32+/m0/s1
InChIKey
OOAYEOCHMJUIDO-XDFJSJKPSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-4-[[4-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.2753 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.28258 255.2
[M+Na]+ 687.26452 253.4
[M-H]- 663.26802 264.0
[M+NH4]+ 682.30912 254.1
[M+K]+ 703.23846 248.8
[M+H-H2O]+ 647.27256 244.7
[M+HCOO]- 709.27350 262.1
[M+CH3COO]- 723.28915 275.6
[M+Na-2H]- 685.24997 251.7
[M]+ 664.27475 261.3
[M]- 664.27585 261.3
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.