Ryqmauqrlpququ-uhfffaoysa-n (C26H32N4O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=C1C#N)O)CC(=O)OCCOC(C)C)N=NC2=CC=C(C=C2)C(=O)OCCC(C)C

InChI

InChI=1S/C26H32N4O7/c1-16(2)10-11-37-26(34)19-6-8-20(9-7-19)28-29-23-18(5)21(14-27)24(32)30(25(23)33)15-22(31)36-13-12-35-17(3)4/h6-9,16-17,32H,10-13,15H2,1-5H3

InChIKey

SIILUGCBSRSKAH-UHFFFAOYSA-N

Compound name

3-methylbutyl 4-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-[2-oxo-2-(2-propan-2-yloxyethoxy)ethyl]-3-pyridinyl]diazenyl]benzoate

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]+	513.234376	221.1
[M+Na]+	535.216318	226.6
[M-H]-	511.219824	225.5
[M+NH4]+	530.260923	225.0
[M+K]+	551.190258	225.5
[M+H-H2O]+	495.224360	203.9
[M+HCOO]-	557.225301	237.6
[M+CH3COO]-	571.240951	259.2
[M+Na-2H]-	533.201766	216.1
[M]+	512.22655142	224.9
[M]-	512.22764858	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.234376

221.1

[M+Na]+

535.216318

226.6

[M-H]-

511.219824

225.5

[M+NH4]+

530.260923

225.0

[M+K]+

551.190258

225.5

[M+H-H2O]+

495.224360

203.9

[M+HCOO]-

557.225301

237.6

[M+CH3COO]-

571.240951

259.2

[M+Na-2H]-

533.201766

216.1

[M]+

512.22655142

224.9

[M]-

512.22764858

224.9

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

Ryqmauqrlpququ-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe