371928-78-8 (C25H30N2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=C(C=C(C=C2)OC)C)\O)/C(=O)C1=O)C3=CC=C(C=C3)O

InChI

InChI=1S/C25H30N2O5/c1-5-26(6-2)13-14-27-22(17-7-9-18(28)10-8-17)21(24(30)25(27)31)23(29)20-12-11-19(32-4)15-16(20)3/h7-12,15,22,28-29H,5-6,13-14H2,1-4H3/b23-21+

InChIKey

OKMRHADTLAHXMC-XTQSDGFTSA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)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]+	439.222756	206.7
[M+Na]+	461.204698	211.9
[M-H]-	437.208204	214.0
[M+NH4]+	456.249303	215.6
[M+K]+	477.178638	207.6
[M+H-H2O]+	421.212740	197.5
[M+HCOO]-	483.213681	224.1
[M+CH3COO]-	497.229331	234.7
[M+Na-2H]-	459.190146	200.3
[M]+	438.21493142	209.4
[M]-	438.21602858	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.222756

206.7

[M+Na]+

461.204698

211.9

[M-H]-

437.208204

214.0

[M+NH4]+

456.249303

215.6

[M+K]+

477.178638

207.6

[M+H-H2O]+

421.212740

197.5

[M+HCOO]-

483.213681

224.1

[M+CH3COO]-

497.229331

234.7

[M+Na-2H]-

459.190146

200.3

[M]+

438.21493142

209.4

[M]-

438.21602858

209.4

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

371928-78-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe