CID 57594533

Methyl (2s)-5-bromo-2-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate

Structural Information

Molecular Formula
C11H18BrNO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)CBr)C(=O)OC
InChI
InChI=1S/C11H18BrNO5/c1-11(2,3)18-10(16)13-8(9(15)17-4)5-7(14)6-12/h8H,5-6H2,1-4H3,(H,13,16)/t8-/m0/s1
InChIKey
REILQMSCIGJTGY-QMMMGPOBSA-N
Compound name
methyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

323.03683 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04411 165.3
[M+Na]+ 346.02605 173.0
[M-H]- 322.02955 167.7
[M+NH4]+ 341.07065 182.6
[M+K]+ 361.99999 164.2
[M+H-H2O]+ 306.03409 164.2
[M+HCOO]- 368.03503 182.2
[M+CH3COO]- 382.05068 204.5
[M+Na-2H]- 344.01150 167.2
[M]+ 323.03628 187.1
[M]- 323.03738 187.1
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

patents stripe