CID 3088245

Methionine, n-((5-bromo-3-indolyl)oxalyl)-

Structural Information

Molecular Formula
C15H15BrN2O4S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)C(=O)C1=CNC2=C1C=C(C=C2)Br
InChI
InChI=1S/C15H15BrN2O4S/c1-23-5-4-12(15(21)22)18-14(20)13(19)10-7-17-11-3-2-8(16)6-9(10)11/h2-3,6-7,12,17H,4-5H2,1H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKey
KOXWAIATBMAGNN-LBPRGKRZSA-N
Compound name
(2S)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.9936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00088 175.8
[M+Na]+ 420.98282 185.0
[M-H]- 396.98632 179.1
[M+NH4]+ 416.02742 190.9
[M+K]+ 436.95676 172.2
[M+H-H2O]+ 380.99086 175.0
[M+HCOO]- 442.99180 187.2
[M+CH3COO]- 457.00745 212.2
[M+Na-2H]- 418.96827 176.1
[M]+ 397.99305 197.2
[M]- 397.99415 197.2
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.