CID 52105

L-n-benzyloxycarbonyl-3,3-dimethylalanine 1,2-dibromoethyl ester

Structural Information

Molecular Formula
C15H19Br2NO4
SMILES
CC(C)[C@@H](C(=O)OC(CBr)Br)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H19Br2NO4/c1-10(2)13(14(19)22-12(17)8-16)18-15(20)21-9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,18,20)/t12?,13-/m0/s1
InChIKey
JGURDZWILNYABV-ABLWVSNPSA-N
Compound name
1,2-dibromoethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.96808 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.97536 178.0
[M+Na]+ 457.95730 183.3
[M-H]- 433.96080 183.0
[M+NH4]+ 453.00190 191.4
[M+K]+ 473.93124 168.7
[M+H-H2O]+ 417.96534 183.0
[M+HCOO]- 479.96628 190.1
[M+CH3COO]- 493.98193 223.7
[M+Na-2H]- 455.94275 178.3
[M]+ 434.96753 212.7
[M]- 434.96863 212.7
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.