PubChemLite - Nsc706204 (C25H25N3O3)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=C(C=C2)OC)/C3=C(C1)C(C(=C(O3)N)C#N)C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H25N3O3/c1-28-14-18(12-16-4-8-19(29-2)9-5-16)24-22(15-28)23(21(13-26)25(27)31-24)17-6-10-20(30-3)11-7-17/h4-12,23H,14-15,27H2,1-3H3/b18-12+

InChIKey

FHJARLMXPKCCEJ-LDADJPATSA-N

Compound name

(8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

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]+	416.19688	206.3
[M+Na]+	438.17882	215.8
[M-H]-	414.18232	212.7
[M+NH4]+	433.22342	213.2
[M+K]+	454.15276	207.8
[M+H-H2O]+	398.18686	189.0
[M+HCOO]-	460.18780	218.8
[M+CH3COO]-	474.20345	212.9
[M+Na-2H]-	436.16427	205.2
[M]+	415.18905	200.7
[M]-	415.19015	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.19688

206.3

[M+Na]+

438.17882

215.8

[M-H]-

414.18232

212.7

[M+NH4]+

433.22342

213.2

[M+K]+

454.15276

207.8

[M+H-H2O]+

398.18686

189.0

[M+HCOO]-

460.18780

218.8

[M+CH3COO]-

474.20345

212.9

[M+Na-2H]-

436.16427

205.2

[M]+

415.18905

200.7

[M]-

415.19015

200.7

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

Nsc706204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe