CID 24832815

97290-50-1

Structural Information

Molecular Formula
C24H35Br2N3O4S
SMILES
CC(C)OC(=O)[C@H](CSCC(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C2CCCCC2)NC(=O)C
InChI
InChI=1S/C24H35Br2N3O4S/c1-15(2)33-24(32)21(27-16(3)30)13-34-14-22(31)28-23-17(10-18(25)11-20(23)26)12-29(4)19-8-6-5-7-9-19/h10-11,15,19,21H,5-9,12-14H2,1-4H3,(H,27,30)(H,28,31)/t21-/m0/s1
InChIKey
UDIBXERBKGDNAH-NRFANRHFSA-N
Compound name
propan-2-yl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.0715 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.078776 206.0
[M+Na]+ 642.060718 206.8
[M-H]- 618.064224 212.5
[M+NH4]+ 637.105323 213.4
[M+K]+ 658.034658 191.1
[M+H-H2O]+ 602.068760 208.6
[M+HCOO]- 664.069701 211.1
[M+CH3COO]- 678.085351 256.2
[M+Na-2H]- 640.046166 201.5
[M]+ 619.07095142 239.3
[M]- 619.07204858 239.3
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.