PubChemLite - Nsc706206 (C28H29N3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C/2\CN(CC3C2=NN(C3C4=CC=C(C=C4)C)C5=CC=CC=C5)C

InChI

InChI=1S/C28H29N3/c1-20-9-13-22(14-10-20)17-24-18-30(3)19-26-27(24)29-31(25-7-5-4-6-8-25)28(26)23-15-11-21(2)12-16-23/h4-17,26,28H,18-19H2,1-3H3/b24-17+

InChIKey

LESIUXAPNLUCAI-JJIBRWJFSA-N

Compound name

(7E)-5-methyl-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

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]+	408.24343	207.2
[M+Na]+	430.22537	214.1
[M-H]-	406.22887	216.1
[M+NH4]+	425.26997	216.0
[M+K]+	446.19931	204.3
[M+H-H2O]+	390.23341	193.9
[M+HCOO]-	452.23435	221.2
[M+CH3COO]-	466.25000	214.7
[M+Na-2H]-	428.21082	204.1
[M]+	407.23560	203.5
[M]-	407.23670	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.24343

207.2

[M+Na]+

430.22537

214.1

[M-H]-

406.22887

216.1

[M+NH4]+

425.26997

216.0

[M+K]+

446.19931

204.3

[M+H-H2O]+

390.23341

193.9

[M+HCOO]-

452.23435

221.2

[M+CH3COO]-

466.25000

214.7

[M+Na-2H]-

428.21082

204.1

[M]+

407.23560

203.5

[M]-

407.23670

203.5

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

Nsc706206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe