CID 24843206

97290-43-2

Structural Information

Molecular Formula
C21H29Br2N3O3S
SMILES
CC(=O)N[C@@H](CSC(=O)C)C(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C2CCCCC2
InChI
InChI=1S/C21H29Br2N3O3S/c1-13(27)24-19(12-30-14(2)28)21(29)25-20-15(9-16(22)10-18(20)23)11-26(3)17-7-5-4-6-8-17/h9-10,17,19H,4-8,11-12H2,1-3H3,(H,24,27)(H,25,29)/t19-/m0/s1
InChIKey
CFFUZEKSRMIVPL-IBGZPJMESA-N
Compound name
S-[(2R)-2-acetamido-3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.02966 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.03694 192.9
[M+Na]+ 584.01888 195.6
[M-H]- 560.02238 200.2
[M+NH4]+ 579.06348 202.6
[M+K]+ 599.99282 179.2
[M+H-H2O]+ 544.02692 196.2
[M+HCOO]- 606.02786 199.6
[M+CH3COO]- 620.04351 247.5
[M+Na-2H]- 582.00433 190.3
[M]+ 561.02911 225.2
[M]- 561.03021 225.2
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.