CID 24843207

97290-46-5

Structural Information

Molecular Formula
C19H27Br2N3O2S
SMILES
CC(=O)N[C@@H](CS)C(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C2CCCCC2
InChI
InChI=1S/C19H27Br2N3O2S/c1-12(25)22-17(11-27)19(26)23-18-13(8-14(20)9-16(18)21)10-24(2)15-6-4-3-5-7-15/h8-9,15,17,27H,3-7,10-11H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKey
YJGWIACOZHBSAS-KRWDZBQOSA-N
Compound name
(2R)-2-acetamido-N-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.01904 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.02632 184.2
[M+Na]+ 542.00826 188.0
[M-H]- 518.01176 191.9
[M+NH4]+ 537.05286 195.5
[M+K]+ 557.98220 171.4
[M+H-H2O]+ 502.01630 187.9
[M+HCOO]- 564.01724 192.0
[M+CH3COO]- 578.03289 241.9
[M+Na-2H]- 539.99371 183.0
[M]+ 519.01849 216.1
[M]- 519.01959 216.1
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.