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]+ 620.07878 206.0
[M+Na]+ 642.06072 206.8
[M-H]- 618.06422 212.5
[M+NH4]+ 637.10532 213.4
[M+K]+ 658.03466 191.1
[M+H-H2O]+ 602.06876 208.6
[M+HCOO]- 664.06970 211.1
[M+CH3COO]- 678.08535 256.2
[M+Na-2H]- 640.04617 201.5
[M]+ 619.07095 239.3
[M]- 619.07205 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.