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]+ 743.19313 247.3
[M+Na]+ 765.17507 248.5
[M-H]- 741.17857 258.0
[M+NH4]+ 760.21967 247.9
[M+K]+ 781.14901 236.8
[M+H-H2O]+ 725.18311 242.8
[M+HCOO]- 787.18405 252.5
[M+CH3COO]- 801.19970 279.7
[M+Na-2H]- 763.16052 245.6
[M]+ 742.18530 270.9
[M]- 742.18640 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.