PubChemLite - Nsc706207 (C25H25N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C/2\CN(CC3=C2OC(=C(C3C4=CC=C(C=C4)C)C#N)N)C

InChI

InChI=1S/C25H25N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(27)29-24(20)22/h4-12,23H,14-15,27H2,1-3H3/b20-12+

InChIKey

LBPVNXBZELTUHJ-UDWIEESQSA-N

Compound name

(8E)-2-amino-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-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]+	384.20705	201.9
[M+Na]+	406.18899	212.0
[M-H]-	382.19249	208.3
[M+NH4]+	401.23359	210.2
[M+K]+	422.16293	202.4
[M+H-H2O]+	366.19703	185.0
[M+HCOO]-	428.19797	214.1
[M+CH3COO]-	442.21362	208.9
[M+Na-2H]-	404.17444	200.4
[M]+	383.19922	193.9
[M]-	383.20032	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.20705

201.9

[M+Na]+

406.18899

212.0

[M-H]-

382.19249

208.3

[M+NH4]+

401.23359

210.2

[M+K]+

422.16293

202.4

[M+H-H2O]+

366.19703

185.0

[M+HCOO]-

428.19797

214.1

[M+CH3COO]-

442.21362

208.9

[M+Na-2H]-

404.17444

200.4

[M]+

383.19922

193.9

[M]-

383.20032

193.9

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

Nsc706207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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