CID 45140270

Chembl4227559

Structural Information

Molecular Formula
C14H20Cl6N2O2
SMILES
C[C@@H](C[C@H]1C(=O)N([C@H](C(=O)N1C)C[C@H](C)C(Cl)(Cl)Cl)C)C(Cl)(Cl)Cl
InChI
InChI=1S/C14H20Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1
InChIKey
FAXNAEOPEXUENY-XKNYDFJKSA-N
Compound name
(3S,6S)-1,4-dimethyl-3,6-bis[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

457.9656 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.97288 195.5
[M+Na]+ 480.95482 200.4
[M-H]- 456.95832 189.7
[M+NH4]+ 475.99942 202.3
[M+K]+ 496.92876 196.9
[M+H-H2O]+ 440.96286 191.3
[M+HCOO]- 502.96380 177.6
[M+CH3COO]- 516.97945 229.2
[M+Na-2H]- 478.94027 188.1
[M]+ 457.96505 191.7
[M]- 457.96615 191.7
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

patents stripe