PubChemLite - Nsc647415 (C24H27N3O5)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)OC)/C(CN(C)C)C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C24H27N3O5/c1-15(25-26-24(30)31-4)18(14-27(2)3)20(16-10-6-5-7-11-16)21-22(28)17-12-8-9-13-19(17)32-23(21)29/h5-13,18,20,28H,14H2,1-4H3,(H,26,30)/b25-15+

InChIKey

CNNVOWBKVGCQGM-MFKUBSTISA-N

Compound name

methyl N-[(E)-[3-[(dimethylamino)methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate

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]+	438.20235	207.6
[M+Na]+	460.18429	210.3
[M-H]-	436.18779	216.4
[M+NH4]+	455.22889	215.5
[M+K]+	476.15823	210.5
[M+H-H2O]+	420.19233	197.1
[M+HCOO]-	482.19327	228.1
[M+CH3COO]-	496.20892	242.1
[M+Na-2H]-	458.16974	208.2
[M]+	437.19452	211.9
[M]-	437.19562	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.20235

207.6

[M+Na]+

460.18429

210.3

[M-H]-

436.18779

216.4

[M+NH4]+

455.22889

215.5

[M+K]+

476.15823

210.5

[M+H-H2O]+

420.19233

197.1

[M+HCOO]-

482.19327

228.1

[M+CH3COO]-

496.20892

242.1

[M+Na-2H]-

458.16974

208.2

[M]+

437.19452

211.9

[M]-

437.19562

211.9

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

Nsc647415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe