76195-67-0 (C34H33N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N2C(CC(=N2)C3=CC=C(C=C3)OC)C4=C(NC5=CC=CC=C54)C6=CC=C(C=C6)OC)C

InChI

InChI=1S/C34H33N3O2/c1-21-18-22(2)34(23(3)19-21)37-31(20-30(36-37)24-10-14-26(38-4)15-11-24)32-28-8-6-7-9-29(28)35-33(32)25-12-16-27(39-5)17-13-25/h6-19,31,35H,20H2,1-5H3

InChIKey

DGBJLUWKGKBOOG-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)-3,4-dihydropyrazol-3-yl]-1H-indole

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]+	516.264536	232.5
[M+Na]+	538.246478	241.5
[M-H]-	514.249984	245.6
[M+NH4]+	533.291083	238.2
[M+K]+	554.220418	232.1
[M+H-H2O]+	498.254520	219.7
[M+HCOO]-	560.255461	248.9
[M+CH3COO]-	574.271111	239.9
[M+Na-2H]-	536.231926	226.0
[M]+	515.25671142	236.1
[M]-	515.25780858	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.264536

232.5

[M+Na]+

538.246478

241.5

[M-H]-

514.249984

245.6

[M+NH4]+

533.291083

238.2

[M+K]+

554.220418

232.1

[M+H-H2O]+

498.254520

219.7

[M+HCOO]-

560.255461

248.9

[M+CH3COO]-

574.271111

239.9

[M+Na-2H]-

536.231926

226.0

[M]+

515.25671142

236.1

[M]-

515.25780858

236.1

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

76195-67-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe