CID 21637956

(2s,4s)-5,5,5-trichloro-4-methyl-2-((s)-4,4,4-trichloro-n,3-dimethylbutanamido)pentanoic acid

Structural Information

Molecular Formula
C12H17Cl6NO3
SMILES
C[C@@H](C[C@@H](C(=O)O)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C12H17Cl6NO3/c1-6(11(13,14)15)4-8(10(21)22)19(3)9(20)5-7(2)12(16,17)18/h6-8H,4-5H2,1-3H3,(H,21,22)/t6-,7-,8-/m0/s1
InChIKey
HYTMKWWXLHMGOH-FXQIFTODSA-N
Compound name
(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.93396 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.94124 183.0
[M+Na]+ 455.92318 186.1
[M-H]- 431.92668 178.0
[M+NH4]+ 450.96778 192.4
[M+K]+ 471.89712 183.2
[M+H-H2O]+ 415.93122 182.9
[M+HCOO]- 477.93216 169.8
[M+CH3COO]- 491.94781 225.8
[M+Na-2H]- 453.90863 177.0
[M]+ 432.93341 181.9
[M]- 432.93451 181.9
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.