PubChemLite - 828911-76-8 (C27H24N2O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C3=CC=CC=C3)/C=C/C4=CC(=C(C=C4)O)OC)O

InChI

InChI=1S/C27H24N2O4/c1-32-26-16-19(10-14-24(26)30)8-12-21-18-23(29(28-21)22-6-4-3-5-7-22)13-9-20-11-15-25(31)27(17-20)33-2/h3-18,30-31H,1-2H3/b12-8+,13-9+

InChIKey

QUOCIDQIFWYHLB-QHKWOANTSA-N

Compound name

4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-phenylpyrazol-3-yl]ethenyl]-2-methoxyphenol

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]+	441.18088	212.1
[M+Na]+	463.16282	228.0
[M+NH4]+	458.20742	217.4
[M+K]+	479.13676	220.9
[M-H]-	439.16632	217.9
[M+Na-2H]-	461.14827	220.9
[M]+	440.17305	216.0
[M]-	440.17415	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18088

212.1

[M+Na]+

463.16282

228.0

[M+NH4]+

458.20742

217.4

[M+K]+

479.13676

220.9

[M-H]-

439.16632

217.9

[M+Na-2H]-

461.14827

220.9

[M]+

440.17305

216.0

[M]-

440.17415

216.0

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

828911-76-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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