CID 3046026

Dl-phenylalanine, beta-(3-bromo-1-oxopropoxy)-n-(3-bromo-1-oxopropyl)-, ethyl ester, threo-

Structural Information

Molecular Formula
C17H21Br2NO5
SMILES
CCOC(=O)[C@@H](C(C1=CC=CC=C1)OC(=O)CCBr)NC(=O)CCBr
InChI
InChI=1S/C17H21Br2NO5/c1-2-24-17(23)15(20-13(21)8-10-18)16(25-14(22)9-11-19)12-6-4-3-5-7-12/h3-7,15-16H,2,8-11H2,1H3,(H,20,21)/t15-,16?/m1/s1
InChIKey
ATUMNEURJBXUJJ-AAFJCEBUSA-N
Compound name
ethyl (2R)-2-(3-bromopropanoylamino)-3-(3-bromopropanoyloxy)-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.97864 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.98592 185.7
[M+Na]+ 499.96786 190.3
[M-H]- 475.97136 190.3
[M+NH4]+ 495.01246 197.5
[M+K]+ 515.94180 175.4
[M+H-H2O]+ 459.97590 190.2
[M+HCOO]- 521.97684 197.5
[M+CH3COO]- 535.99249 229.0
[M+Na-2H]- 497.95331 185.3
[M]+ 476.97809 221.4
[M]- 476.97919 221.4
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.