CID 146049326

2411179-46-7

Structural Information

Molecular Formula
C12H20BrNO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OC)C(=O)CBr
InChI
InChI=1S/C12H20BrNO5/c1-12(2,3)19-11(17)14-8(9(15)7-13)5-6-10(16)18-4/h8H,5-7H2,1-4H3,(H,14,17)/t8-/m0/s1
InChIKey
PCHLDVRPRKFJKB-QMMMGPOBSA-N
Compound name
methyl (4S)-6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0525 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05978 169.9
[M+Na]+ 360.04172 177.3
[M-H]- 336.04522 172.1
[M+NH4]+ 355.08632 186.7
[M+K]+ 376.01566 168.2
[M+H-H2O]+ 320.04976 168.7
[M+HCOO]- 382.05070 186.5
[M+CH3COO]- 396.06635 207.3
[M+Na-2H]- 358.02717 171.3
[M]+ 337.05195 192.1
[M]- 337.05305 192.1
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.