59572-08-6 (C25H24N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=C1C#N)O)CCCOC)N=NC2=CC(=CC=C2)OC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C25H24N4O6/c1-17-21(15-26)23(30)29(12-7-13-33-2)24(31)22(17)28-27-19-10-6-11-20(14-19)35-25(32)34-16-18-8-4-3-5-9-18/h3-6,8-11,14,30H,7,12-13,16H2,1-2H3

InChIKey

QNPOJNIPFCNZLZ-UHFFFAOYSA-N

Compound name

benzyl [3-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl] carbonate

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]+	477.176876	215.7
[M+Na]+	499.158818	223.7
[M-H]-	475.162324	222.6
[M+NH4]+	494.203423	220.5
[M+K]+	515.132758	219.3
[M+H-H2O]+	459.166860	196.9
[M+HCOO]-	521.167801	235.5
[M+CH3COO]-	535.183451	249.5
[M+Na-2H]-	497.144266	215.6
[M]+	476.16905142	217.3
[M]-	476.17014858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.176876

215.7

[M+Na]+

499.158818

223.7

[M-H]-

475.162324

222.6

[M+NH4]+

494.203423

220.5

[M+K]+

515.132758

219.3

[M+H-H2O]+

459.166860

196.9

[M+HCOO]-

521.167801

235.5

[M+CH3COO]-

535.183451

249.5

[M+Na-2H]-

497.144266

215.6

[M]+

476.16905142

217.3

[M]-

476.17014858

217.3

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

59572-08-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe