13673-53-5 (C20H18Cl5NO4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.975106	201.2
[M+Na]+	533.957048	208.0
[M-H]-	509.960554	203.0
[M+NH4]+	529.001653	209.2
[M+K]+	549.930988	203.3
[M+H-H2O]+	493.965090	197.5
[M+HCOO]-	555.966031	196.9
[M+CH3COO]-	569.981681	238.5
[M+Na-2H]-	531.942496	195.0
[M]+	510.96728142	207.4
[M]-	510.96837858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.975106

201.2

[M+Na]+

533.957048

208.0

[M-H]-

509.960554

203.0

[M+NH4]+

529.001653

209.2

[M+K]+

549.930988

203.3

[M+H-H2O]+

493.965090

197.5

[M+HCOO]-

555.966031

196.9

[M+CH3COO]-

569.981681

238.5

[M+Na-2H]-

531.942496

195.0

[M]+

510.96728142

207.4

[M]-

510.96837858

207.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

13673-53-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe