CID 24837309

97290-45-4

Structural Information

Molecular Formula
C22H31Br2N3O4S
SMILES
CC(=O)N[C@@H](CSCC(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C2CCCCC2)C(=O)OC
InChI
InChI=1S/C22H31Br2N3O4S/c1-14(28)25-19(22(30)31-3)12-32-13-20(29)26-21-15(9-16(23)10-18(21)24)11-27(2)17-7-5-4-6-8-17/h9-10,17,19H,4-8,11-13H2,1-3H3,(H,25,28)(H,26,29)/t19-/m0/s1
InChIKey
YALTVVAYZZHMBU-IBGZPJMESA-N
Compound name
methyl (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

591.0402 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.04748 197.9
[M+Na]+ 614.02942 199.8
[M-H]- 590.03292 204.8
[M+NH4]+ 609.07402 206.4
[M+K]+ 630.00336 183.9
[M+H-H2O]+ 574.03746 200.8
[M+HCOO]- 636.03840 204.4
[M+CH3COO]- 650.05405 251.3
[M+Na-2H]- 612.01487 195.1
[M]+ 591.03965 231.3
[M]- 591.04075 231.3
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.