CID 114665

13673-53-5

Structural Information

Molecular Formula
C20H18Cl5NO4
SMILES
CC[C@H](C)[C@@H](C(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17H,3,9H2,1-2H3,(H,26,28)/t10-,17-/m0/s1
InChIKey
PPNLLOVLDBYAFE-BTDLBPIBSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.96783 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.97511 201.2
[M+Na]+ 533.95705 208.0
[M-H]- 509.96055 203.0
[M+NH4]+ 529.00165 209.2
[M+K]+ 549.93099 203.3
[M+H-H2O]+ 493.96509 197.5
[M+HCOO]- 555.96603 196.9
[M+CH3COO]- 569.98168 238.5
[M+Na-2H]- 531.94250 195.0
[M]+ 510.96728 207.4
[M]- 510.96838 207.4
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.