CID 21637953

Methyl (2s,4s)-5,5,5-trichloro-4-methyl-2-((s)-4,4,4-trichloro-n,3-dimethylbutanamido)pentanoate

Structural Information

Molecular Formula
C13H19Cl6NO3
SMILES
C[C@@H](C[C@@H](C(=O)OC)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C13H19Cl6NO3/c1-7(12(14,15)16)5-9(11(22)23-4)20(3)10(21)6-8(2)13(17,18)19/h7-9H,5-6H2,1-4H3/t7-,8-,9-/m0/s1
InChIKey
LZMPHAKNNSOSQK-CIUDSAMLSA-N
Compound name
methyl (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.94962 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.95690 188.3
[M+Na]+ 469.93884 191.6
[M-H]- 445.94234 184.3
[M+NH4]+ 464.98344 197.9
[M+K]+ 485.91278 189.0
[M+H-H2O]+ 429.94688 187.7
[M+HCOO]- 491.94782 176.0
[M+CH3COO]- 505.96347 229.5
[M+Na-2H]- 467.92429 182.2
[M]+ 446.94907 189.1
[M]- 446.95017 189.1
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

No patent data available for this compound.