CID 174025

N-carbobenzoxy-l-leucine 1,2-dibromoethyl ester

Structural Information

Molecular Formula
C16H21Br2NO4
SMILES
CC(C)C[C@@H](C(=O)OC(CBr)Br)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H21Br2NO4/c1-11(2)8-13(15(20)23-14(18)9-17)19-16(21)22-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,21)/t13-,14?/m0/s1
InChIKey
MWBCSJGUOPXLDB-LSLKUGRBSA-N
Compound name
1,2-dibromoethyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.98373 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.99101 182.1
[M+Na]+ 471.97295 187.1
[M-H]- 447.97645 187.0
[M+NH4]+ 467.01755 195.0
[M+K]+ 487.94689 172.3
[M+H-H2O]+ 431.98099 186.9
[M+HCOO]- 493.98193 193.9
[M+CH3COO]- 507.99758 225.9
[M+Na-2H]- 469.95840 181.9
[M]+ 448.98318 217.0
[M]- 448.98428 217.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.