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]+ 399.000876 175.8
[M+Na]+ 420.982818 185.0
[M-H]- 396.986324 179.1
[M+NH4]+ 416.027423 190.9
[M+K]+ 436.956758 172.2
[M+H-H2O]+ 380.990860 175.0
[M+HCOO]- 442.991801 187.2
[M+CH3COO]- 457.007451 212.2
[M+Na-2H]- 418.968266 176.1
[M]+ 397.99305142 197.2
[M]- 397.99414858 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.