CID 4369495

N-{(1s)-1-(3-bromobenzyl)-4-[(4-bromophenyl)sulfonyl]-6-methyl-2-oxoheptyl}-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C31H37BrFNO5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC(=CC=C2)Br)[C@@H](C[C@H](CC(C)C)S(=O)(=O)C3=CC=C(C=C3)F)O
InChI
InChI=1S/C31H37BrFNO5S/c1-20(2)15-27(40(37,38)26-13-11-25(33)12-14-26)18-29(35)28(17-23-9-6-10-24(32)16-23)34-30(36)19-39-31-21(3)7-5-8-22(31)4/h5-14,16,20,27-29,35H,15,17-19H2,1-4H3,(H,34,36)/t27-,28-,29+/m0/s1
InChIKey
RVHWPGAHEOLZNT-YTCPBCGMSA-N
Compound name
N-[(2S,3R,5S)-1-(3-bromophenyl)-5-(4-fluorophenyl)sulfonyl-3-hydroxy-7-methyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.156 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.16328 236.2
[M+Na]+ 656.14522 239.2
[M-H]- 632.14872 243.2
[M+NH4]+ 651.18982 240.2
[M+K]+ 672.11916 227.1
[M+H-H2O]+ 616.15326 231.1
[M+HCOO]- 678.15420 242.1
[M+CH3COO]- 692.16985 258.3
[M+Na-2H]- 654.13067 231.0
[M]+ 633.15545 257.6
[M]- 633.15655 257.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.