CID 3088243

Brn 5996438

Structural Information

Molecular Formula
C17H19BrN2O4S
SMILES
CCOC(=O)[C@H](CCSC)NC(=O)C(=O)C1=CNC2=C1C=C(C=C2)Br
InChI
InChI=1S/C17H19BrN2O4S/c1-3-24-17(23)14(6-7-25-2)20-16(22)15(21)12-9-19-13-5-4-10(18)8-11(12)13/h4-5,8-9,14,19H,3,6-7H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKey
HRJPBYFUNBOTLJ-AWEZNQCLSA-N
Compound name
ethyl (2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0249 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.03218 184.7
[M+Na]+ 449.01412 193.6
[M-H]- 425.01762 189.1
[M+NH4]+ 444.05872 199.6
[M+K]+ 464.98806 181.3
[M+H-H2O]+ 409.02216 183.4
[M+HCOO]- 471.02310 197.0
[M+CH3COO]- 485.03875 219.2
[M+Na-2H]- 446.99957 184.5
[M]+ 426.02435 208.5
[M]- 426.02545 208.5
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.