CID 21637955

Methyl (2r,4s)-5,5-dichloro-2-((s)-4,4-dichloro-n,3-dimethylbutanamido)-4-methylpentanoate

Structural Information

Molecular Formula
C13H21Cl4NO3
SMILES
C[C@@H](C[C@H](C(=O)OC)N(C)C(=O)C[C@H](C)C(Cl)Cl)C(Cl)Cl
InChI
InChI=1S/C13H21Cl4NO3/c1-7(11(14)15)5-9(13(20)21-4)18(3)10(19)6-8(2)12(16)17/h7-9,11-12H,5-6H2,1-4H3/t7-,8-,9+/m0/s1
InChIKey
GTDZPIKWOGYUIC-XHNCKOQMSA-N
Compound name
methyl (2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.02756 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03484 174.6
[M+Na]+ 402.01678 178.8
[M-H]- 378.02028 173.5
[M+NH4]+ 397.06138 188.1
[M+K]+ 417.99072 175.8
[M+H-H2O]+ 362.02482 173.3
[M+HCOO]- 424.02576 173.4
[M+CH3COO]- 438.04141 222.4
[M+Na-2H]- 400.00223 167.7
[M]+ 379.02701 180.3
[M]- 379.02811 180.3
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.