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 171.5
[M+Na]+ 420.98282 170.3
[M+NH4]+ 416.02742 172.9
[M+K]+ 436.95676 173.2
[M-H]- 396.98632 168.8
[M+Na-2H]- 418.96827 170.5
[M]+ 397.99305 169.3
[M]- 397.99415 169.3
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.