PubChemLite - 499210-42-3 (C32H36N2O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)\O)/C(=O)C1=O)C4=CC(=C(C=C4)O)OC

InChI

InChI=1S/C32H36N2O6/c1-5-33(6-2)16-17-34-29(23-12-15-26(35)27(19-23)39-4)28(31(37)32(34)38)30(36)25-14-13-24(18-21(25)3)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35-36H,5-6,16-17,20H2,1-4H3/b30-28+

InChIKey

QLRPWAUDTVALBC-SJCQXOIGSA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]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]+	545.26458	234.3
[M+Na]+	567.24652	237.6
[M-H]-	543.25002	244.2
[M+NH4]+	562.29112	238.0
[M+K]+	583.22046	233.0
[M+H-H2O]+	527.25456	222.8
[M+HCOO]-	589.25550	250.3
[M+CH3COO]-	603.27115	254.7
[M+Na-2H]-	565.23197	226.1
[M]+	544.25675	238.2
[M]-	544.25785	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.26458

234.3

[M+Na]+

567.24652

237.6

[M-H]-

543.25002

244.2

[M+NH4]+

562.29112

238.0

[M+K]+

583.22046

233.0

[M+H-H2O]+

527.25456

222.8

[M+HCOO]-

589.25550

250.3

[M+CH3COO]-

603.27115

254.7

[M+Na-2H]-

565.23197

226.1

[M]+

544.25675

238.2

[M]-

544.25785

238.2

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

499210-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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