PubChemLite - Cambridge id 6776961 (C27H31N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN3CCNCC3)C4=CC=C(C=C4)OCC=C)O

InChI

InChI=1S/C27H31N3O5/c1-3-18-35-22-10-4-19(5-11-22)24-23(25(31)20-6-8-21(34-2)9-7-20)26(32)27(33)30(24)17-16-29-14-12-28-13-15-29/h3-11,24,28,31H,1,12-18H2,2H3

InChIKey

SMWSCVKNRQYLAO-UHFFFAOYSA-N

Compound name

4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-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]+	478.23366	217.4
[M+Na]+	500.21560	219.8
[M-H]-	476.21910	222.3
[M+NH4]+	495.26020	220.2
[M+K]+	516.18954	212.6
[M+H-H2O]+	460.22364	205.4
[M+HCOO]-	522.22458	226.8
[M+CH3COO]-	536.24023	233.1
[M+Na-2H]-	498.20105	209.9
[M]+	477.22583	213.0
[M]-	477.22693	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.23366

217.4

[M+Na]+

500.21560

219.8

[M-H]-

476.21910

222.3

[M+NH4]+

495.26020

220.2

[M+K]+

516.18954

212.6

[M+H-H2O]+

460.22364

205.4

[M+HCOO]-

522.22458

226.8

[M+CH3COO]-

536.24023

233.1

[M+Na-2H]-

498.20105

209.9

[M]+

477.22583

213.0

[M]-

477.22693

213.0

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

Cambridge id 6776961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe