CID 24832814

97290-49-8

Structural Information

Molecular Formula
C23H33Br2N3O4S
SMILES
CCOC(=O)[C@H](CSCC(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C2CCCCC2)NC(=O)C
InChI
InChI=1S/C23H33Br2N3O4S/c1-4-32-23(31)20(26-15(2)29)13-33-14-21(30)27-22-16(10-17(24)11-19(22)25)12-28(3)18-8-6-5-7-9-18/h10-11,18,20H,4-9,12-14H2,1-3H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKey
JARJNQHXHQEGOY-FQEVSTJZSA-N
Compound name
ethyl (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

605.05585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.06313 201.6
[M+Na]+ 628.04507 203.1
[M-H]- 604.04857 208.3
[M+NH4]+ 623.08967 209.6
[M+K]+ 644.01901 187.1
[M+H-H2O]+ 588.05311 204.3
[M+HCOO]- 650.05405 207.8
[M+CH3COO]- 664.06970 253.4
[M+Na-2H]- 626.03052 198.4
[M]+ 605.05530 235.2
[M]- 605.05640 235.2
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.