PubChemLite - Ym-440 (C22H20N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN2C(=O)NC(=O)O2)OC/C=C\COC3=CC=C(C=C3)CN4C(=O)NC(=O)O4

InChI

InChI=1S/C22H20N4O8/c27-19-23-21(29)33-25(19)13-15-3-7-17(8-4-15)31-11-1-2-12-32-18-9-5-16(6-10-18)14-26-20(28)24-22(30)34-26/h1-10H,11-14H2,(H,23,27,29)(H,24,28,30)/b2-1-

InChIKey

LUACLLSCZRRTIH-UPHRSURJSA-N

Compound name

2-[[4-[(Z)-4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenoxy]but-2-enoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

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]+	469.13538	203.5
[M+Na]+	491.11732	213.5
[M-H]-	467.12082	212.2
[M+NH4]+	486.16192	205.0
[M+K]+	507.09126	209.4
[M+H-H2O]+	451.12536	192.7
[M+HCOO]-	513.12630	222.0
[M+CH3COO]-	527.14195	225.7
[M+Na-2H]-	489.10277	202.7
[M]+	468.12755	211.9
[M]-	468.12865	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.13538

203.5

[M+Na]+

491.11732

213.5

[M-H]-

467.12082

212.2

[M+NH4]+

486.16192

205.0

[M+K]+

507.09126

209.4

[M+H-H2O]+

451.12536

192.7

[M+HCOO]-

513.12630

222.0

[M+CH3COO]-

527.14195

225.7

[M+Na-2H]-

489.10277

202.7

[M]+

468.12755

211.9

[M]-

468.12865

211.9

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

Ym-440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe