PubChemLite - Zed-1227 (C26H36N6O6)

Structural Information

Molecular Formula

SMILES

CCC(CC)CNC(=O)CN1C=CC=C(C1=O)NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)C2=CN=CN2C

InChI

InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)/b12-8+/t19-/m0/s1

InChIKey

VHGWUSABWIEXKQ-BEBFYNPSSA-N

Compound name

methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxopyridin-3-yl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate

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]+	529.27693	227.1
[M+Na]+	551.25887	227.3
[M-H]-	527.26237	229.6
[M+NH4]+	546.30347	229.0
[M+K]+	567.23281	225.2
[M+H-H2O]+	511.26691	215.9
[M+HCOO]-	573.26785	243.9
[M+CH3COO]-	587.28350	254.5
[M+Na-2H]-	549.24432	221.2
[M]+	528.26910	231.8
[M]-	528.27020	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.27693

227.1

[M+Na]+

551.25887

227.3

[M-H]-

527.26237

229.6

[M+NH4]+

546.30347

229.0

[M+K]+

567.23281

225.2

[M+H-H2O]+

511.26691

215.9

[M+HCOO]-

573.26785

243.9

[M+CH3COO]-

587.28350

254.5

[M+Na-2H]-

549.24432

221.2

[M]+

528.26910

231.8

[M]-

528.27020

231.8

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

Zed-1227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe