Z-lys(z)-onp (C28H29N3O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C28H29N3O8/c32-26(39-24-16-14-23(15-17-24)31(35)36)25(30-28(34)38-20-22-11-5-2-6-12-22)13-7-8-18-29-27(33)37-19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25H,7-8,13,18-20H2,(H,29,33)(H,30,34)/t25-/m0/s1

InChIKey

DQKARZJTYUBTMX-VWLOTQADSA-N

Compound name

(4-nitrophenyl) (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

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]+	536.202706	225.8
[M+Na]+	558.184648	222.3
[M-H]-	534.188154	232.9
[M+NH4]+	553.229253	227.0
[M+K]+	574.158588	216.9
[M+H-H2O]+	518.192690	217.4
[M+HCOO]-	580.193631	246.6
[M+CH3COO]-	594.209281	241.5
[M+Na-2H]-	556.170096	227.3
[M]+	535.19488142	227.1
[M]-	535.19597858	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.202706

225.8

[M+Na]+

558.184648

222.3

[M-H]-

534.188154

232.9

[M+NH4]+

553.229253

227.0

[M+K]+

574.158588

216.9

[M+H-H2O]+

518.192690

217.4

[M+HCOO]-

580.193631

246.6

[M+CH3COO]-

594.209281

241.5

[M+Na-2H]-

556.170096

227.3

[M]+

535.19488142

227.1

[M]-

535.19597858

227.1

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

Z-lys(z)-onp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe