PubChemLite - 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]pyridin-3-yl]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]+	513.23438	221.1
[M+Na]+	535.21632	226.6
[M-H]-	511.21982	225.5
[M+NH4]+	530.26092	225.0
[M+K]+	551.19026	225.5
[M+H-H2O]+	495.22436	203.9
[M+HCOO]-	557.22530	237.6
[M+CH3COO]-	571.24095	259.2
[M+Na-2H]-	533.20177	216.1
[M]+	512.22655	224.9
[M]-	512.22765	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23438

221.1

[M+Na]+

535.21632

226.6

[M-H]-

511.21982

225.5

[M+NH4]+

530.26092

225.0

[M+K]+

551.19026

225.5

[M+H-H2O]+

495.22436

203.9

[M+HCOO]-

557.22530

237.6

[M+CH3COO]-

571.24095

259.2

[M+Na-2H]-

533.20177

216.1

[M]+

512.22655

224.9

[M]-

512.22765

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