PubChemLite - (3e)-1-benzyl-5-(4-phenoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methylene]pyrrol-2-one (C33H29NO5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/2\C=C(N(C2=O)CC3=CC=CC=C3)C4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C33H29NO5/c1-36-30-19-24(20-31(37-2)32(30)38-3)18-26-21-29(34(33(26)35)22-23-10-6-4-7-11-23)25-14-16-28(17-15-25)39-27-12-8-5-9-13-27/h4-21H,22H2,1-3H3/b26-18+

InChIKey

KENBTLORESORNX-NLRVBDNBSA-N

Compound name

(3E)-1-benzyl-5-(4-phenoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]pyrrol-2-one

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]+	520.21188	230.8
[M+Na]+	542.19382	236.9
[M-H]-	518.19732	245.1
[M+NH4]+	537.23842	235.8
[M+K]+	558.16776	230.6
[M+H-H2O]+	502.20186	217.1
[M+HCOO]-	564.20280	250.7
[M+CH3COO]-	578.21845	238.4
[M+Na-2H]-	540.17927	226.5
[M]+	519.20405	235.4
[M]-	519.20515	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.21188

230.8

[M+Na]+

542.19382

236.9

[M-H]-

518.19732

245.1

[M+NH4]+

537.23842

235.8

[M+K]+

558.16776

230.6

[M+H-H2O]+

502.20186

217.1

[M+HCOO]-

564.20280

250.7

[M+CH3COO]-

578.21845

238.4

[M+Na-2H]-

540.17927

226.5

[M]+

519.20405

235.4

[M]-

519.20515

235.4

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

(3e)-1-benzyl-5-(4-phenoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methylene]pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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