PubChemLite - Cnb-001 (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	209.3
[M+Na]+	463.16282	216.9
[M-H]-	439.16632	217.5
[M+NH4]+	458.20742	215.9
[M+K]+	479.13676	208.8
[M+H-H2O]+	423.17086	197.7
[M+HCOO]-	485.17180	227.6
[M+CH3COO]-	499.18745	225.8
[M+Na-2H]-	461.14827	207.1
[M]+	440.17305	211.7
[M]-	440.17415	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18088

209.3

[M+Na]+

463.16282

216.9

[M-H]-

439.16632

217.5

[M+NH4]+

458.20742

215.9

[M+K]+

479.13676

208.8

[M+H-H2O]+

423.17086

197.7

[M+HCOO]-

485.17180

227.6

[M+CH3COO]-

499.18745

225.8

[M+Na-2H]-

461.14827

207.1

[M]+

440.17305

211.7

[M]-

440.17415

211.7

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

Cnb-001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe