PubChemLite - 487022-17-3 (C27H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCOC)C4=CC=NC=C4)/O

InChI

InChI=1S/C27H26N2O5/c1-18-16-21(34-17-19-6-4-3-5-7-19)8-9-22(18)25(30)23-24(20-10-12-28-13-11-20)29(14-15-33-2)27(32)26(23)31/h3-13,16,24,30H,14-15,17H2,1-2H3/b25-23+

InChIKey

SUHBSUXGBLCMIV-WJTDDFOZSA-N

Compound name

(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-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]+	459.19145	211.7
[M+Na]+	481.17339	217.3
[M-H]-	457.17689	220.5
[M+NH4]+	476.21799	217.7
[M+K]+	497.14733	211.2
[M+H-H2O]+	441.18143	199.9
[M+HCOO]-	503.18237	228.0
[M+CH3COO]-	517.19802	231.8
[M+Na-2H]-	479.15884	207.2
[M]+	458.18362	213.3
[M]-	458.18472	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19145

211.7

[M+Na]+

481.17339

217.3

[M-H]-

457.17689

220.5

[M+NH4]+

476.21799

217.7

[M+K]+

497.14733

211.2

[M+H-H2O]+

441.18143

199.9

[M+HCOO]-

503.18237

228.0

[M+CH3COO]-

517.19802

231.8

[M+Na-2H]-

479.15884

207.2

[M]+

458.18362

213.3

[M]-

458.18472

213.3

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

487022-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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