CID 16077029

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

Structural Information

Molecular Formula
C36H44N4O5S2
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=CSC(=N4)NCC=C)O
InChI
InChI=1S/C36H44N4O5S2/c1-6-19-37-36-39-32(24-46-36)29-15-17-30(18-16-29)47(43,44)40(21-25(2)3)22-33(41)31(20-28-13-8-7-9-14-28)38-34(42)23-45-35-26(4)11-10-12-27(35)5/h6-18,24-25,31,33,41H,1,19-23H2,2-5H3,(H,37,39)(H,38,42)/t31-,33+/m0/s1
InChIKey
YYCUMCRKXJLSQP-CQTOTRCISA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.2753 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.28258 259.0
[M+Na]+ 699.26452 256.9
[M-H]- 675.26802 267.6
[M+NH4]+ 694.30912 257.3
[M+K]+ 715.23846 251.7
[M+H-H2O]+ 659.27256 248.3
[M+HCOO]- 721.27350 265.7
[M+CH3COO]- 735.28915 277.7
[M+Na-2H]- 697.24997 255.1
[M]+ 676.27475 264.7
[M]- 676.27585 264.7
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.