PubChemLite - Brn 5667894 (C28H32N2O6)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)NC1=O)C2=CC=C(C=C2)OCCCCCCCCOC3=CC=C(C=C3)C4CC(=O)NC4=O

InChI

InChI=1S/C28H32N2O6/c31-25-17-23(27(33)29-25)19-7-11-21(12-8-19)35-15-5-3-1-2-4-6-16-36-22-13-9-20(10-14-22)24-18-26(32)30-28(24)34/h7-14,23-24H,1-6,15-18H2,(H,29,31,33)(H,30,32,34)

InChIKey

RSDLTRYZMRTUDB-UHFFFAOYSA-N

Compound name

3-[4-[8-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]octoxy]phenyl]pyrrolidine-2,5-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]+	493.23332	218.3
[M+Na]+	515.21526	220.9
[M-H]-	491.21876	225.1
[M+NH4]+	510.25986	223.9
[M+K]+	531.18920	214.3
[M+H-H2O]+	475.22330	207.9
[M+HCOO]-	537.22424	232.3
[M+CH3COO]-	551.23989	234.4
[M+Na-2H]-	513.20071	210.1
[M]+	492.22549	218.1
[M]-	492.22659	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23332

218.3

[M+Na]+

515.21526

220.9

[M-H]-

491.21876

225.1

[M+NH4]+

510.25986

223.9

[M+K]+

531.18920

214.3

[M+H-H2O]+

475.22330

207.9

[M+HCOO]-

537.22424

232.3

[M+CH3COO]-

551.23989

234.4

[M+Na-2H]-

513.20071

210.1

[M]+

492.22549

218.1

[M]-

492.22659

218.1

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

Brn 5667894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe