618080-89-0 (C29H38N2O6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)OC)OC)\O)/C(=O)C(=O)N2CCN(CC)CC

InChI

InChI=1S/C29H38N2O6/c1-6-9-18-37-22-13-10-20(11-14-22)26-25(27(32)21-12-15-23(35-4)24(19-21)36-5)28(33)29(34)31(26)17-16-30(7-2)8-3/h10-15,19,26,32H,6-9,16-18H2,1-5H3/b27-25+

InChIKey

WXGDHLCJVZPZGZ-IMVLJIQESA-N

Compound name

(4E)-5-(4-butoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]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]+	511.280256	226.2
[M+Na]+	533.262198	229.6
[M-H]-	509.265704	234.1
[M+NH4]+	528.306803	232.6
[M+K]+	549.236138	226.2
[M+H-H2O]+	493.270240	215.8
[M+HCOO]-	555.271181	243.8
[M+CH3COO]-	569.286831	250.5
[M+Na-2H]-	531.247646	218.5
[M]+	510.27243142	233.4
[M]-	510.27352858	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.280256

226.2

[M+Na]+

533.262198

229.6

[M-H]-

509.265704

234.1

[M+NH4]+

528.306803

232.6

[M+K]+

549.236138

226.2

[M+H-H2O]+

493.270240

215.8

[M+HCOO]-

555.271181

243.8

[M+CH3COO]-

569.286831

250.5

[M+Na-2H]-

531.247646

218.5

[M]+

510.27243142

233.4

[M]-

510.27352858

233.4

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

618080-89-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe