CID 16077032

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

Structural Information

Molecular Formula
C35H43BrN4O5S2
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=C(C=C4C)Br)C)O)CC(C)C
InChI
InChI=1S/C35H43BrN4O5S2/c1-6-37-35-39-31(22-46-35)27-12-14-29(15-13-27)47(43,44)40(19-23(2)3)20-32(41)30(18-26-10-8-7-9-11-26)38-33(42)21-45-34-24(4)16-28(36)17-25(34)5/h7-17,22-23,30,32,41H,6,18-21H2,1-5H3,(H,37,39)(H,38,42)/t30-,32+/m0/s1
InChIKey
RGJXYDIZNODEEH-XDFJSJKPSA-N
Compound name
2-(4-bromo-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

742.18585 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.193126 247.3
[M+Na]+ 765.175068 248.5
[M-H]- 741.178574 258.0
[M+NH4]+ 760.219673 247.9
[M+K]+ 781.149008 236.8
[M+H-H2O]+ 725.183110 242.8
[M+HCOO]- 787.184051 252.5
[M+CH3COO]- 801.199701 279.7
[M+Na-2H]- 763.160516 245.6
[M]+ 742.18530142 270.9
[M]- 742.18639858 270.9
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.