Nsc706202 (C28H29N3O2)

Structural Information

Molecular Formula

SMILES

CN1CC2C(N(N=C2/C(=C/C3=CC=C(C=C3)OC)/C1)C4=CC=CC=C4)C5=CC=C(C=C5)OC

InChI

InChI=1S/C28H29N3O2/c1-30-18-22(17-20-9-13-24(32-2)14-10-20)27-26(19-30)28(21-11-15-25(33-3)16-12-21)31(29-27)23-7-5-4-6-8-23/h4-17,26,28H,18-19H2,1-3H3/b22-17+

InChIKey

ZGZNFZMNAFLLAL-OQKWZONESA-N

Compound name

(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-5-methyl-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]+	440.233256	213.1
[M+Na]+	462.215198	219.4
[M-H]-	438.218704	222.0
[M+NH4]+	457.259803	220.2
[M+K]+	478.189138	211.2
[M+H-H2O]+	422.223240	199.5
[M+HCOO]-	484.224181	227.3
[M+CH3COO]-	498.239831	220.2
[M+Na-2H]-	460.200646	210.3
[M]+	439.22543142	212.0
[M]-	439.22652858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.233256

213.1

[M+Na]+

462.215198

219.4

[M-H]-

438.218704

222.0

[M+NH4]+

457.259803

220.2

[M+K]+

478.189138

211.2

[M+H-H2O]+

422.223240

199.5

[M+HCOO]-

484.224181

227.3

[M+CH3COO]-

498.239831

220.2

[M+Na-2H]-

460.200646

210.3

[M]+

439.22543142

212.0

[M]-

439.22652858

212.0

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

Nsc706202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe