PubChemLite - 487039-63-4 (C29H38N2O6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCN(C)C)C3=CC(=C(C=C3)OCC)OC)/O)C

InChI

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

InChIKey

SPSPELDTZLNZGY-IMVLJIQESA-N

Compound name

(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)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]+	511.28026	226.0
[M+Na]+	533.26220	230.3
[M-H]-	509.26570	234.2
[M+NH4]+	528.30680	232.7
[M+K]+	549.23614	226.9
[M+H-H2O]+	493.27024	215.9
[M+HCOO]-	555.27118	243.5
[M+CH3COO]-	569.28683	251.9
[M+Na-2H]-	531.24765	217.7
[M]+	510.27243	233.6
[M]-	510.27353	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.28026

226.0

[M+Na]+

533.26220

230.3

[M-H]-

509.26570

234.2

[M+NH4]+

528.30680

232.7

[M+K]+

549.23614

226.9

[M+H-H2O]+

493.27024

215.9

[M+HCOO]-

555.27118

243.5

[M+CH3COO]-

569.28683

251.9

[M+Na-2H]-

531.24765

217.7

[M]+

510.27243

233.6

[M]-

510.27353

233.6

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

487039-63-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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