CID 24836173

97290-51-2

Structural Information

Molecular Formula
C25H31Br2N3O3S
SMILES
CN(CC1=C(C(=CC(=C1)Br)Br)NC(=O)[C@H](CS)NC(=O)OCC2=CC=CC=C2)C3CCCCC3
InChI
InChI=1S/C25H31Br2N3O3S/c1-30(20-10-6-3-7-11-20)14-18-12-19(26)13-21(27)23(18)29-24(31)22(16-34)28-25(32)33-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,20,22,34H,3,6-7,10-11,14-16H2,1H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKey
CRLAPJVYFCBRED-QFIPXVFZSA-N
Compound name
benzyl N-[(2R)-1-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.0453 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.05258 203.3
[M+Na]+ 634.03452 205.0
[M-H]- 610.03802 212.5
[M+NH4]+ 629.07912 211.1
[M+K]+ 650.00846 189.4
[M+H-H2O]+ 594.04256 206.5
[M+HCOO]- 656.04350 210.8
[M+CH3COO]- 670.05915 252.9
[M+Na-2H]- 632.01997 202.0
[M]+ 611.04475 235.8
[M]- 611.04585 235.8
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.